4-Nitro-1,2-benzenediol by Asch

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41 substances in Reaxys

2017-10-26 10h:12m:27s (EST)

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2017-10-26 10h:14m:01s (EST)

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Reaxys ID 1867508 View in Reaxys

1/1 CAS Registry Number: 3316-09-4 Chemical Name: 1,2-dihydroxy-4-nitrobenzene; 4-nitrocatechol Linear Structure Formula: (OH)2C6H3(NO2) Molecular Formula: C6H5NO4 Molecular Weight: 155.11 Type of Substance: isocyclic InChI Key: XJNPNXSISMKQEX-UHFFFAOYSA-N Note:

OH O N

Substance Label (41) Label References 4i

Sang, Dayong; Wang, Jiahui; Zheng, Yun; He, Jianyuan; Yuan, Caili; An, Qing; Tian, Juan; Synthesis (Germany); vol. 49; nb. 12; (2017); p. 2721 - 2726, View in Reaxys

NCAT

Singhal, Pallavi; Maity, Partha; Jha, Sanjay K.; Ghosh, Hirendra N.; Chemistry - A European Journal; vol. 23; nb. 44; (2017); p. 10590 - 10596, View in Reaxys

Yang, Xinglin; Sun, Yonghui; Chen, Zhang; Rao, Yu; Advanced Synthesis and Catalysis; vol. 356; nb. 7; (2014); p. 1625 - 1630, View in Reaxys; Patent; The Doshisha; National Center for Geriatrics and Gerontology; MIYASAKA, Tomohiro; SUGIMOTO, Hachiro; TOKIZANE, Rie; SHINZAKI, Yuki; OE, Yohei; OTA, Tetsuo; TAKASHIMA, Akihiko; SOEDA, Yoshiyuki; IHARA, Yasuo; INOUE, Yoshikazu; (31 pag.); EP2962687; (2016); (A1) English, View in Reaxys

Monot, Julien; Brunel, Paul; Kefalidis, Christos E.; Espinosa-Jalapa, Noel Ángel; Maron, Laurent; Martin-Vaca, Blanca; Bourissou, Didier; Chemical Science; vol. 7; nb. 3; (2016); p. 2179 - 2187, View in Reaxys

4-NC; 1a

McCombs, Nikolette L.; D'Antonio, Jennifer; Barrios, David A.; Carey, Leiah M.; Ghiladi, Reza A.; Biochemistry; vol. 55; nb. 17; (2016); p. 2465 - 2478, View in Reaxys

Khanam, Shaziya; Rai, Sunil K.; Verma, Deepshikha; Khanna, Ranjana S.; Tewari, Ashish K.; RSC Advances; vol. 6; nb. 62; (2016); p. 56952 - 56962, View in Reaxys

Patent; THE JOHNS HOPKINS UNIVERSITY; WANG, Tian-Li; SHIH, Ie-Ming; VAAL, Mark; STOECK, Alexander; JUNG, Jin G.; (65 pag.); WO2016/172437; (2016); (A2) English, View in Reaxys

Labrosse, Jean-Robert; Lhoste, Paul; Delbecq, Francoise; Sinou, Denis; European Journal of Organic Chemistry; nb. 15; (2003); p. 2813 - 2822, View in Reaxys; Mamouni; Soukri; Lazar; Akssira; Guillaumet; Tetrahedron Letters; vol. 45; nb. 12; (2004); p. 2631 - 2633, View in Reaxys; Banerjee, Subhadeep; Chattopadhyay, Anjan; Banerjee, Arnab; Haridas, Meera; Saini, Praveen; Das, Moitreyi; Majik, Mahesh S.; Maurya, Yogesh Kr.; Bioorganic and Medicinal Chemistry Letters; vol. 25; nb. 4; (2015); p. 753 - 757, View in Reaxys

16; NCT

Glynn, Stephen J.; Gaffney, Kevin J.; Sainz, Marcos A.; Louie, Stan G.; Petasis, Nicos A.; Organic and Biomolecular Chemistry; vol. 13; nb. 13; (2015); p. 3887 - 3899, View in Reaxys

4NC

Toncheva, Galya K.; Stefanova, Teodora S.; Gavazov, Kiril B.; Oriental Journal of Chemistry; vol. 31; nb. 1; (2015); p. 327 - 332, View in Reaxys

Table 2; Entry 6

Saikia, Bishwajit; Borah, Parinita; Barua, Nabin Chandra; Green Chemistry; vol. 17; nb. 9; (2015); p. 4533 - 4536, View in Reaxys

Dhammaraj, Taweesak; Phintha, Aisaraphon; Pinthong, Chatchadaporn; Medhanavyn, Dheeradhach; Tinikul, Ruchanok; Chenprakhon, Pirom; Sucharitakul, Jeerus; Vardhanabhuti, Nontima; Jiarpinitnun, Chutima; Chaiyen, Pimchai; ACS Catalysis; vol. 5; nb. 8; (2015); p. 4492 - 4502, View in Reaxys

1g; 1p

Khodaei, Mohammad M.; Alizadeh, Abdolhamid; Kanjouri, Tayyebeh; Journal of the Iranian Chemical Society; vol. 12; nb. 12; (2015); p. 2233 - 2243, View in Reaxys

4O&2%NcatH&2%

Lakk-Bogáth, Dóra; Csonka, Róbert; Lorencz, Noémi; Giorgi, Michel; Speier, Gábor; Kaizer, József; Polyhedron; vol. 102; (2015); p. 185 - 192, View in Reaxys

180

Oda, Shingo; Fujiwara, Ryoichi; Kutsuno, Yuki; Fukami, Tatsuki; Itoh, Tomoo; Yokoi, Tsuyoshi; Nakajima, Miki; Drug Metabolism and Disposition; vol. 43; nb. 6; (2015); p. 812 - 818, View in Reaxys

H2O2Ar2

Hancock, Stuart L.; Gati, Rachel; Mahon, Mary F.; Tshuva, Edit Y.; Jones, Matthew D.; Dalton Transactions; vol. 43; nb. 3; (2014); p. 1380 - 1385, View in Reaxys

Abdel-Mohsen, Heba T.; Conrad, Juergen; Beifuss, Uwe; Green Chemistry; vol. 16; nb. 1; (2014); p. 90 95, View in Reaxys

Borsenberger, Vinciane; Dornez, Emmie; Desrousseaux, Marie-Laure; Massou, Stéphane; Tenkanen, Maija; Courtin, Christophe M.; Dumon, Claire; O'Donohue, Michael J.; Fauré, Régis; Biochimica et Biophysica Acta - General Subjects; vol. 1840; nb. 10; (2014); p. 3106 - 3114, View in Reaxys

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Jokar, Effat; Shahrokhian, Saeed; Zad, Azam Iraji; Electrochimica Acta; vol. 147; (2014); p. 136 - 142, View in Reaxys

Emirdag-Oeztuerk, Safiye; Hajdok, Szilvia; Conrad, Juergen; Beifuss, Uwe; Tetrahedron; vol. 69; nb. 18; (2013); p. 3664 - 3668, View in Reaxys

Bussolati, Rocco; Carrieri, Pasquale; Secchi, Andrea; Arduini, Arturo; Credi, Alberto; Semeraro, Monica; Venturi, Margherita; Silvi, Serena; Velluto, Diana; Zappacosta, Romina; Fontana, Antonella; Organic and Biomolecular Chemistry; vol. 11; nb. 35; (2013); p. 5944 - 5953, View in Reaxys

Fung, Sai-Parng S.; Wang, Haiyan; Tomek, Petr; Squire, Christopher J.; Flanagan, Jack U.; Palmer, Brian D.; Bridewell, David J.A.; Tijono, Sofian M.; Jamie, Joanne F.; Ching, Lai-Ming; Bioorganic and Medicinal Chemistry; vol. 21; nb. 24; (2013); p. 7595 - 7603, View in Reaxys

Um, Soo-Jong; Kwon, Youn-Ja; Han, Hye-Sook; Park, Si-Ho; Park, Myoung-Soon; Rho, Young-Soy; Sin, Hong-Sig; Chemical and Pharmaceutical Bulletin; vol. 52; nb. 5; (2004); p. 501 - 506, View in Reaxys; Whiteoak, Christopher J.; Nova, Ainara; Maseras, Feliu; Kleij, Arjan W.; ChemSusChem; vol. 5; nb. 10; (2012); p. 2032 - 2038, View in Reaxys

Napolitano, Alessandra; Palumbo, Anna; D'Ischia, Marco; Tetrahedron; vol. 56; nb. 32; (2000); p. 5941 5945, View in Reaxys; Palumbo, Anna; Napolitano, Alessandra; D'Ischia, Marco; Bioorganic and Medicinal Chemistry Letters; vol. 12; nb. 1; (2002); p. 13 - 16, View in Reaxys; Winstanley, Keith J.; Sayer, Andrew M.; Smith, David K.; Organic and Biomolecular Chemistry; vol. 4; nb. 9; (2006); p. 1760 - 1767, View in Reaxys; Ilić, Miloš; Ilaš, Janez; Dunkel, Petra; Mátyus, Péter; Boháč, Andrej; Liekens, Sandra; Kikelj, Danijel; European Journal of Medicinal Chemistry; vol. 58; (2012); p. 160 - 170, View in Reaxys

Chen, Shuai; Foss, Frank W.; Organic Letters; vol. 14; nb. 19; (2012); p. 5150 - 5153,4, View in Reaxys

Ranjbar-Karimi, Reza; Hashemi-Uderji, Somayeh; Danesteh, Roghayeh; Journal of the Iranian Chemical Society; vol. 9; nb. 5; (2012); p. 747 - 755, View in Reaxys

Klenov, M. S.; Churakov, A. M.; Solkan, V. N.; Strelenko, Yu. A.; Tartakovsky, V. A.; Russian Chemical Bulletin; vol. 60; nb. 11; (2011); p. 2263 - 2274,12; Zhurnal Obshchei Khimii; vol. 60; nb. 11; (2012), View in Reaxys

10m

Hagooly, Youlia; Rozen, Shlomo; Journal of Organic Chemistry; vol. 73; nb. 17; (2008); p. 6780 - 6783, View in Reaxys

4-NC

Hua, Inez; Hoechemer, Ralf H.; Hoffmann, Michael R..; Environmental Science & Technology; vol. 29; nb. 11; (1995); p. 2790 - 2796, View in Reaxys; Dieckmann, Melissa S.; Gray, Kimberly A.; Water Research; vol. 30; nb. 5; (1996); p. 1169 - 1183, View in Reaxys; Cho, Young-Gyun; Rhee, Sung-Keun; Lee, SungTaik; Biodegradation; vol. 11; nb. 1; (2000); p. 21 - 28, View in Reaxys; Chen; Yang; Goh; Teo; Chemosphere; vol. 55; nb. 3; (2004); p. 339 - 344, View in Reaxys; Minero, Claudio; Bono, Francesca; Rubertelli, Francesca; Pavino, Davide; Maurino, Valter; Pelizzetti, Ezio; Vione, Davide; Chemosphere; vol. 66; nb. 4; (2007); p. 650 - 656, View in Reaxys

Drevermann, Britta; Lingham, Anthony R.; Huegel, Helmut M.; Marriott, Philip J.; Helvetica Chimica Acta; vol. 90; nb. 5; (2007); p. 1006 - 1027, View in Reaxys

Kroeger, Lars; Thiem, Joachim; Carbohydrate Research; vol. 342; nb. 3-4; (2007); p. 467 - 481, View in Reaxys

Novaroli, Laura; Doulakas, Geraldine Bouchard; Reist, Marianne; Rolando, Barbara; Fruttero, Roberta; Gasco, Alberto; Carrupt, Pierre-Alain; Helvetica Chimica Acta; vol. 89; nb. 1; (2006); p. 144 - 152, View in Reaxys; Dmitrieva; Sidorenko; Vedernikov; Kuz'Mina; Howard; Buslaeva; Gromov; Russian Chemical Bulletin; vol. 56; nb. 5; (2007); p. 993 - 1002, View in Reaxys

Tietze, Lutz F.; Wilckens, Kristina F.; Yilmaz, Sinem; Stecker, Florian; Zinngrebe, Julia; Heterocycles; vol. 70; (2006); p. 309 - 319, View in Reaxys

Tavares, Francis X.; Al-Barazanji, Kamal A.; Bigham, Eric C.; Bishop, Michael J.; Britt, Christy S.; Carlton, David L.; Feldman, Paul L.; Goetz, Aaron S.; Grizzle, Mary K.; Guo, Yu C.; Handlon, Anthony L.; Hertzog, Donald L.; Ignar, Diane M.; Lang, Daniel G.; Ott, Ronda J.; Peat, Andrew J.; Zhou, Hui-Qiang; Journal of Medicinal Chemistry; vol. 49; nb. 24; (2006); p. 7095 - 7107, View in Reaxys

Sch1/iii educt to B Date, Richard W.; Iglesias, Eva Fernandez; Rowe, Kathryn E.; Elliott, James M.; Bruce, Duncan W.; Dalton Transactions; nb. 10; (2003); p. 1914 - 1931, View in Reaxys 16

Nonoyama, Nobuaki; Oshima, Hiroshi; Shoda, Chizuru; Suzuki, Hitomi; Bulletin of the Chemical Society of Japan; vol. 74; nb. 12; (2001); p. 2385 - 2395, View in Reaxys

4-NC, II

Oturan; Peiroten; Chartrin; Acher; Environmental Science and Technology; vol. 34; nb. 16; (2000); p. 3474 - 3479, View in Reaxys

Cao, Yu-Qing; Pei, Ben-Gao; Synthetic Communications; vol. 30; nb. 10; (2000); p. 1759 - 1766, View in Reaxys

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Massacret, Magali; Lhoste, Paul; Lakhmiri, Rajae; Parella, Teodor; Sinou, Denis; European Journal of Organic Chemistry; nb. 10; (1999); p. 2665 - 2673, View in Reaxys

prod., Tab. 1, entry 7

Varma, Rajender S.; Naicker, Kannan P.; Organic Letters; vol. 1; nb. 2; (1999); p. 189 - 191, View in Reaxys

Minero, C.; Pelizzetti, E.; Piccinini, P.; Vincenti, M.; Chemosphere; vol. 28; nb. 6; (1994); p. 1229 - 1244, View in Reaxys

Patent-Specific Data (1) Location in Patent References Claim

Patent; The Regents of the University of California; US4622315; (1986); (A1) English, View in Reaxys; Patent; Ahluwalia; Gurpreet S.; Styczynski; Peter; Shander; Douglas; US6093748; (2000); (A1) English, View in Reaxys; Patent; E.I. DU PONT DE NEMOURS AND COMPANY; EP583417; (1997); (B1) english, View in Reaxys

Druglikeness (1) 1 of 1

LogP

1.263

H Bond Donors

H Bond Acceptors

Rotatable Bonds

TPSA

86.28

Lipinski Number

Veber Number

Derivative (5) Comment (Derivative) NiL: K(Stab)

References Jameson; Wilson; Journal of the Chemical Society, Dalton Transactions: Inorganic Chemistry (1972-1999); (1972); p. 2610,2612,2613, View in Reaxys

CuL: K(Stab), ΔG, Jameson; Wilson; Journal of the Chemical Society, Dalton Transactions: Inorganic Chemistry (1972-1999); ΔH, ΔS (1972); p. 2610,2612,2613, View in Reaxys Dinatriumenolat: P

Wizinger; Chimia; vol. 19; (1965); p. 339,345, View in Reaxys

Si-Kompl. : Stabilitaet

Bartels; Helvetica Chimica Acta; vol. 47; (1964); p. 1605, View in Reaxys

dibenzoyl derivative (mp: 156 degree )

Parke; Biochemical Journal; vol. 62; (1956); p. 339,342, View in Reaxys

Melting Point (26) 1 of 26

Melting Point [°C]

178

Sang, Dayong; Wang, Jiahui; Zheng, Yun; He, Jianyuan; Yuan, Caili; An, Qing; Tian, Juan; Synthesis (Germany); vol. 49; nb. 12; (2017); p. 2721 - 2726, View in Reaxys 2 of 26

Melting Point [°C]

176 - 178

Kumar, M. Satish; Rajanna; Venkateswarlu; Rao, K. Lakshman; International Journal of Chemical Kinetics; vol. 48; nb. 4; (2016); p. 171 - 196, View in Reaxys 3 of 26

Melting Point [°C]

173 - 177

Li, Jing; Inutan, Ellen D.; Wang, Beixi; Lietz, Christopher B.; Green, Daniel R.; Manly, Cory D.; Richards, Alicia L.; Marshall, Darrell D.; Lingenfelter, Steven; Ren, Yue; Trimpin, Sarah; Journal of the American Society for Mass Spectrometry; vol. 23; nb. 10; (2012); p. 1625 - 1643,19, View in Reaxys 4 of 26

Melting Point [°C]

174 - 176

Solvent (Melting Point)

chloroform

Melting Point [°C]

175

Iga, Dumitru Petru; Silvia; Nicolescu, Alina; Chira, Nicoleta-Aurelia; Revue Roumaine de Chimie; vol. 55; nb. 5; (2010); p. 357 - 363, View in Reaxys

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6 of 26

Melting Point [°C]

Palumbo, Anna; Napolitano, Alessandra; D'Ischia, Marco; Bioorganic and Medicinal Chemistry Letters; vol. 12; nb. 1; (2002); p. 13 - 16, View in Reaxys 7 of 26

Melting Point [°C]

175

Heller et al.; Journal fuer Praktische Chemie (Leipzig); vol. <2> 129; (1931); p. 211,229, View in Reaxys; Hakoila et al.; Analytical Chemistry; vol. 44; (1972); p. 1857, View in Reaxys; Waite, J. Herbert; Analytical Chemistry; vol. 56; nb. 11; (1984); p. 1935 - 1939, View in Reaxys 8 of 26

Melting Point [°C]

177 - 178

Solvent (Melting Point)

benzene

Ikeya, Yukinobu; Taguchi, Heihachiro; Yoshioka, Itiro; Chemical & Pharmaceutical Bulletin; vol. 29; nb. 10; (1981); p. 2893 - 2898, View in Reaxys 9 of 26

Melting Point [°C]

173 - 174

Kampouris; Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999); (1972); p. 1088, View in Reaxys 10 of 26

Melting Point [°C]

174 - 175

Mosettig; Burger; Journal of the American Chemical Society; vol. 52; (1930); p. 2988,2992, View in Reaxys; Barton; Linnell; Senior; Quarterly Journal of Pharmacy and Pharmacology; vol. 18; (1945); p. 41,43, View in Reaxys; Duckworth; Coleman; The Journal of biological chemistry; vol. 245; nb. 7; (1970); p. 1613 - 1625, View in Reaxys 11 of 26

Melting Point [°C]

168 - 171

Solvent (Melting Point)

H2O

Omura,K.; Matsuura,T.; Tetrahedron; vol. 26; (1970); p. 255 - 265, View in Reaxys 12 of 26

Melting Point [°C]

176 - 177

Murakami; Tokunaga; Bulletin of the Chemical Society of Japan; vol. 37; (1964); p. 1562, View in Reaxys 13 of 26

Melting Point [°C]

174 - 175

Solvent (Melting Point)

H2O

Konopik,N.; Wimmer,G.; Monatshefte fuer Chemie; vol. 93; (1962); p. 1404 - 1415, View in Reaxys 14 of 26

Melting Point [°C]

174

Ajello; Sigillo; Gazzetta Chimica Italiana; vol. 69; (1939); p. 65,67, View in Reaxys; Astle; Stephenson; Journal of the American Chemical Society; vol. 65; (1943); p. 2399,2402, View in Reaxys; Cooper; Tulane; Industrial and Engineering Chemistry, Analytical Edition; vol. 8; (1936); p. 210, View in Reaxys; Baker; Kirby; Montgomery; Journal of the Chemical Society; (1932); p. 2876,2878, View in Reaxys; Parke; Biochemical Journal; vol. 62; (1956); p. 339,342, View in Reaxys 15 of 26

Melting Point [°C]

171 - 172

Solvent (Melting Point)

benzene; methanol

Swan; Wright; Journal of the Chemical Society; (1956); p. 1549,1554, View in Reaxys 16 of 26

Melting Point [°C]

176

Solvent (Melting Point)

H2O

Rosenblatt et al.; Journal of the American Chemical Society; vol. 75; (1953); p. 3277, View in Reaxys 17 of 26

Melting Point [°C]

176

Slooff; Recueil des Travaux Chimiques des Pays-Bas; vol. 54; (1935); p. 995,999, View in Reaxys; Smith; Journal of the Chemical Society; (1951); p. 2861, View in Reaxys 18 of 26

Solvent (Melting Point)

diethyl ether; petroleum ether

van Erp; Chemische Berichte; vol. 64; (1931); p. 2813, View in Reaxys; Astle; Stephenson; Journal of the American Chemical Society; vol. 65; (1943); p. 2399,2402, View in Reaxys; Baker; Kirby; Montgomery; Journal of the Chemical Society; (1932); p. 2876,2878, View in Reaxys 19 of 26

Solvent (Melting Point)

benzene

van Erp; Chemische Berichte; vol. 64; (1931); p. 2813, View in Reaxys; Ajello; Sigillo; Gazzetta Chimica Italiana; vol. 69; (1939); p. 65,67, View in Reaxys; Astle; Stephenson; Journal of the American Chemical Society; vol. 65;

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(1943); p. 2399,2402, View in Reaxys; Baker; Kirby; Montgomery; Journal of the Chemical Society; (1932); p. 2876,2878, View in Reaxys 20 of 26

Solvent (Melting Point)

H2O

Melting Point [°C]

174 - 174.5

van Erp; Chemische Berichte; vol. 64; (1931); p. 2813, View in Reaxys 22 of 26

Melting Point [°C]

173

Solvent (Melting Point)

benzene

Gilbert; Laxton; Prideaux; Journal of the Chemical Society; (1927); p. 2299, View in Reaxys 23 of 26

Melting Point [°C]

177

Meulenhoff; Recueil des Travaux Chimiques des Pays-Bas; vol. 44; (1925); p. 163, View in Reaxys 24 of 26

Melting Point [°C]

174

Solvent (Melting Point)

H2O

Dakin; American Chemical Journal; vol. 42; (1909); p. 495, View in Reaxys 25 of 26

Melting Point [°C]

175.5

Kempf; Journal fuer Praktische Chemie (Leipzig); vol. <2> 78; (1908); p. 257, View in Reaxys 26 of 26

Melting Point [°C]

175.5 - 176.5

Bamberger; Czerkis; Journal fuer Praktische Chemie (Leipzig); vol. <2> 68; (1903); p. 480, View in Reaxys Sublimation (1) Comment (Sublimation) bei 1Torr/ 130-140grad

References Murakami; Tokunaga; Bulletin of the Chemical Society of Japan; vol. 37; (1964); p. 1562, View in Reaxys

Density (1) 1 of 1

Density [g·cm-3]

1.12

Silva, Maria D. M. C. Ribeiro da; Silva, Manuel A. V. Ribeiro da; Pilcher, Geoffrey; Journal of Chemical Thermodynamics; vol. 18; nb. 3; (1986); p. 295 - 300, View in Reaxys Adsorption (MCS) (1) 1 of 1

Description (Adsorption (MCS))

Adsorption

Solvent (Adsorption (MCS))

H2O

Comment (Adsorption (MCS))

concentration dependence. Object(s) of Study: pH dependence. Object(s) of Study: diagram

Partner (Adsorption (MCS))

TiO2 (P25)

Vasudevan; Stone; Environmental Science and Technology; vol. 30; nb. 5; (1996); p. 1604 - 1613, View in Reaxys Association (MCS) (12) 1 of 12

Description (Association Association with compound (MCS)) Solvent (Association (MCS))

water; ethanol

Temperature (Association (MCS)) [°C]

Partner (Association (MCS))

β‐cyclodextrin

Khalafi, Lida; Rohani, Minush; Afkhami, Abbas; Journal of Chemical and Engineering Data; vol. 53; nb. 10; (2008); p. 2389 - 2392, View in Reaxys

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2 of 12

Description (Association Further physical properties of the complex (MCS)) Solvent (Association (MCS))

H2O

Temperature (Association (MCS)) [°C]

Partner (Association (MCS))

tris(1,10-phenanthroline)iron(II) perchlorate

Pelizzetti, Ezio; Pramauro, Edmondo; Croce, Daniele; Berichte der Bunsen-Gesellschaft; vol. 84; nb. 3; (1980); p. 265 - 270, View in Reaxys 3 of 12

Description (Association Further physical properties of the complex (MCS)) Solvent (Association (MCS))

H2O

Temperature (Association (MCS)) [°C]

Partner (Association (MCS))

cetyltrimethylammonim bromide; tris(1,10-phenanthroline)iron(II) perchlorate

Pelizzetti, Ezio; Pramauro, Edmondo; Croce, Daniele; Berichte der Bunsen-Gesellschaft; vol. 84; nb. 3; (1980); p. 265 - 270, View in Reaxys 4 of 12

Description (Association Further physical properties of the complex (MCS)) Solvent (Association (MCS))

H2O

Temperature (Association (MCS)) [°C]

Partner (Association (MCS))

sodium dodecyl-sulfate; tris(1,10-phenanthroline)iron(II) perchlorate

Pelizzetti, Ezio; Pramauro, Edmondo; Croce, Daniele; Berichte der Bunsen-Gesellschaft; vol. 84; nb. 3; (1980); p. 265 - 270, View in Reaxys 5 of 12

Description (Association Further physical properties of the complex (MCS)) Solvent (Association (MCS))

H2O

Temperature (Association (MCS)) [°C]

Partner (Association (MCS))

tris(5-methyl-1,10-phenanthroline)iron(II) perchlorate

Pelizzetti, Ezio; Pramauro, Edmondo; Croce, Daniele; Berichte der Bunsen-Gesellschaft; vol. 84; nb. 3; (1980); p. 265 - 270, View in Reaxys 6 of 12

Description (Association Further physical properties of the complex (MCS)) Solvent (Association (MCS))

H2O

Temperature (Association (MCS)) [°C]

Partner (Association (MCS))

cetyltrimethylammonim bromide; tris(5-methyl-1,10-phenanthroline)iron(II) perchlorate

Pelizzetti, Ezio; Pramauro, Edmondo; Croce, Daniele; Berichte der Bunsen-Gesellschaft; vol. 84; nb. 3; (1980); p. 265 - 270, View in Reaxys 7 of 12

Description (Association Further physical properties of the complex (MCS))

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Solvent (Association (MCS))

H2O

Temperature (Association (MCS)) [°C]

Partner (Association (MCS))

sodium dodecyl-sulfate; tris(5-methyl-1,10-phenanthroline)iron(II) perchlorate

Pelizzetti, Ezio; Pramauro, Edmondo; Croce, Daniele; Berichte der Bunsen-Gesellschaft; vol. 84; nb. 3; (1980); p. 265 - 270, View in Reaxys 8 of 12

Description (Association Further physical properties of the complex (MCS)) Solvent (Association (MCS))

H2O

Temperature (Association (MCS)) [°C]

Partner (Association (MCS))

tris(5,6-dimethyl-1,10-phenanthroline)iron(II) perchlorate

Pelizzetti, Ezio; Pramauro, Edmondo; Croce, Daniele; Berichte der Bunsen-Gesellschaft; vol. 84; nb. 3; (1980); p. 265 - 270, View in Reaxys 9 of 12

Description (Association Further physical properties of the complex (MCS)) Solvent (Association (MCS))

H2O

Temperature (Association (MCS)) [°C]

Partner (Association (MCS))

cetyltrimethylammonim bromide; tris(5,6-dimethyl-1,10-phenanthroline)iron(II) perchlorate

Pelizzetti, Ezio; Pramauro, Edmondo; Croce, Daniele; Berichte der Bunsen-Gesellschaft; vol. 84; nb. 3; (1980); p. 265 - 270, View in Reaxys 10 of 12

Description (Association Further physical properties of the complex (MCS)) Solvent (Association (MCS))

H2O

Temperature (Association (MCS)) [°C]

Partner (Association (MCS))

sodium dodecyl-sulfate; tris(5,6-dimethyl-1,10-phenanthroline)iron(II) perchlorate

Pelizzetti, Ezio; Pramauro, Edmondo; Croce, Daniele; Berichte der Bunsen-Gesellschaft; vol. 84; nb. 3; (1980); p. 265 - 270, View in Reaxys 11 of 12

Description (Association Association with compound (MCS)) Nazarenko et al.; Sov. Prog. Chem. (Engl. Transl.); vol. 43; nb. 12; (1977); p. 1325,96, View in Reaxys

12 of 12

Description (Association Stability constant of the complex with ... (MCS)) Hakoila; Kankare; Suomen Kemistilehti B; vol. 45; (1972); p. 179, View in Reaxys

Chromatographic Data (3) Chromatographic Location data

References

TLC (Thin layer chromatography)

Sang, Dayong; Wang, Jiahui; Zheng, Yun; He, Jianyuan; Yuan, Caili; An, Qing; Tian, Juan; Synthesis (Germany); vol. 49; nb. 12; (2017); p. 2721 - 2726, View in Reaxys

TLC (Thin layer chromatography)

Paragraph 186

Patent; Jingchu Institute Of Technology; Sang Dayong; Tian Juan; (19 pag.); CN106866377; (2017); (A) Chinese, View in Reaxys

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HPLC (High performance liquid chromatography)

McCombs, Nikolette L.; D'Antonio, Jennifer; Barrios, David A.; Carey, Leiah M.; Ghiladi, Reza A.; Biochemistry; vol. 55; nb. 17; (2016); p. 2465 - 2478, View in Reaxys

Crystal Property Description (7) Colour & Other Location Properties yellow

References Sang, Dayong; Wang, Jiahui; Zheng, Yun; He, Jianyuan; Yuan, Caili; An, Qing; Tian, Juan; Synthesis (Germany); vol. 49; nb. 12; (2017); p. 2721 - 2726, View in Reaxys

yellow

Paragraph 0186

Patent; Jingchu Institute Of Technology; Sang Dayong; Tian Juan; (19 pag.); CN106866377; (2017); (A) Chinese, View in Reaxys

yellow

supporting information

Yang, Xinglin; Sun, Yonghui; Chen, Zhang; Rao, Yu; Advanced Synthesis and Catalysis; vol. 356; nb. 7; (2014); p. 1625 - 1630, View in Reaxys

gelbe Nadeln

Dakin; American Chemical Journal; vol. 42; (1909); p. 495, View in Reaxys; van Erp; Chemische Berichte; vol. 64; (1931); p. 2813, View in Reaxys; Astle; Stephenson; Journal of the American Chemical Society; vol. 65; (1943); p. 2399,2402, View in Reaxys; Baker; Kirby; Montgomery; Journal of the Chemical Society; (1932); p. 2876,2878, View in Reaxys

gelblich

Ajello; Sigillo; Gazzetta Chimica Italiana; vol. 69; (1939); p. 65,67, View in Reaxys

hellbraun

Gilbert; Laxton; Prideaux; Journal of the Chemical Society; (1927); p. 2299, View in Reaxys

hellgelbe Nadeln

Meulenhoff; Recueil des Travaux Chimiques des Pays-Bas; vol. 44; (1925); p. 163, View in Reaxys

Dissociation Exponent (22) 1 of 22

Dissociation Exponent (pK)

-0.477121

Dissociation Group

Temperature (Dissociation Exponent) [°C]

Solvent (Dissociation Exponent)

water

Method (Dissociation Exponent)

spectrophotometric

Type (Dissociation Exponent)

a1/apparent

Comment (Dissociation Exponent)

CONST, DE

Khalafi, Lida; Rohani, Minush; Afkhami, Abbas; Journal of Chemical and Engineering Data; vol. 53; nb. 10; (2008); p. 2389 - 2392, View in Reaxys 2 of 22

Dissociation Exponent (pK)

Dissociation Group

Temperature (Dissociation Exponent) [°C]

Solvent (Dissociation Exponent)

water; ethanol

Method (Dissociation Exponent)

spectrophotometric

Type (Dissociation Exponent)

a1/apparent

Comment (Dissociation Exponent)

CONST, DE

Khalafi, Lida; Rohani, Minush; Afkhami, Abbas; Journal of Chemical and Engineering Data; vol. 53; nb. 10; (2008); p. 2389 - 2392, View in Reaxys

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3 of 22

Dissociation Exponent (pK)

6.61

Temperature (Dissociation Exponent) [°C]

Method (Dissociation Exponent)

potentiometric

Type (Dissociation Exponent)

a1/apparent

Dissociation Exponent (pK)

10.57

Temperature (Dissociation Exponent) [°C]

Method (Dissociation Exponent)

potentiometric

Type (Dissociation Exponent)

a1/apparent

Dissociation Exponent (pK)

9.74

Temperature (Dissociation Exponent) [°C]

Solvent (Dissociation Exponent)

H2O

Method (Dissociation Exponent)

potentiometric

Type (Dissociation Exponent)

a1/apparent

Kolhe, Vishnu; Dwivedi; Journal of the Indian Chemical Society; vol. 73; nb. 2-3; (1996); p. 133 - 134, View in Reaxys 6 of 22

Dissociation Exponent (pK)

11.98

Temperature (Dissociation Exponent) [°C]

Solvent (Dissociation Exponent)

H2O

Method (Dissociation Exponent)

potentiometric

Type (Dissociation Exponent)

a1/apparent

Kolhe, Vishnu; Dwivedi; Journal of the Indian Chemical Society; vol. 73; nb. 2-3; (1996); p. 133 - 134, View in Reaxys 7 of 22

Dissociation Exponent (pK)

-1.04 - -1.06

Temperature (Dissociation Exponent) [°C]

15 - 55

Solvent (Dissociation Exponent)

H2O

Method (Dissociation Exponent)

potentiometric

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Type (Dissociation Exponent)

a2/apparent

Gelb, Robert I.; Laufer, Daniel A.; Schwartz, Lowell M.; Wairimu, Kathleen; Journal of Chemical & Engineering Data; vol. 34; nb. 1; (1989); p. 82 - 83, View in Reaxys 8 of 22

Dissociation Exponent (pK)

-0.82 - -0.85

Temperature (Dissociation Exponent) [°C]

15 - 55

Solvent (Dissociation Exponent)

H2O

Method (Dissociation Exponent)

potentiometric

Type (Dissociation Exponent)

a1/apparent

Gelb, Robert I.; Laufer, Daniel A.; Schwartz, Lowell M.; Wairimu, Kathleen; Journal of Chemical & Engineering Data; vol. 34; nb. 1; (1989); p. 82 - 83, View in Reaxys 9 of 22

Dissociation Exponent (pK)

6.33 - 6.7

Temperature (Dissociation Exponent) [°C]

30 - 50

Solvent (Dissociation Exponent)

H2O

Method (Dissociation Exponent)

potentiometric

Type (Dissociation Exponent)

a1/apparent

Nepal, J. K.; Dubey, S. N.; Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical & Analytical; vol. 25; nb. 5; (1986); p. 485 - 487, View in Reaxys 10 of 22

Dissociation Exponent (pK)

10.22 - 10.85

Temperature (Dissociation Exponent) [°C]

30 - 50

Solvent (Dissociation Exponent)

H2O

Method (Dissociation Exponent)

potentiometric

Type (Dissociation Exponent)

a2/apparent

Nepal, J. K.; Dubey, S. N.; Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical & Analytical; vol. 25; nb. 5; (1986); p. 485 - 487, View in Reaxys 11 of 22

Dissociation Exponent (pK)

6.85 - 6.97

Temperature (Dissociation Exponent) [°C]

Solvent (Dissociation Exponent)

H2O

Method (Dissociation Exponent)

potentiometric

Type (Dissociation Exponent)

a1/apparent

Bhuyan, B. C.; Dubey, S. N.; Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical & Analytical; vol. 20; nb. 7; (1981); p. 756 - 758, View in Reaxys

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12 of 22

Dissociation Exponent (pK)

10.78 - 11.01

Temperature (Dissociation Exponent) [°C]

Solvent (Dissociation Exponent)

H2O

Method (Dissociation Exponent)

potentiometric

Type (Dissociation Exponent)

a2/apparent

Bhuyan, B. C.; Dubey, S. N.; Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical & Analytical; vol. 20; nb. 7; (1981); p. 756 - 758, View in Reaxys 13 of 22

Comment (Dissociation Exponent)

(pk')pK

Hakoila et al.; Analytical Chemistry; vol. 44; (1972); p. 1857, View in Reaxys; Sunkel; Staude; Berichte der Bunsen-Gesellschaft; vol. 72; (1968); p. 567,569, 572, View in Reaxys 14 of 22

Comment (Dissociation Exponent)

(pk')pK(S) Tab.4

Ackermann et al.; Zeitschrift fuer Anorganische und Allgemeine Chemie; vol. 377; (1970); p. 92,96, View in Reaxys 15 of 22

Dissociation Exponent (pK)

6.89

Temperature (Dissociation Exponent) [°C]

Solvent (Dissociation Exponent)

H2O

Method (Dissociation Exponent)

potentiometric

Type (Dissociation Exponent)

a1/apparent

Havelkova,L.; Bartusek,M.; Collection of Czechoslovak Chemical Communications; vol. 33; (1968); p. 385 - 393, View in Reaxys 16 of 22

Comment (Dissociation Exponent)

(pk')

Murakami; Tokunaga; Bulletin of the Chemical Society of Japan; vol. 37; (1964); p. 1562, View in Reaxys 17 of 22

Dissociation Exponent (pK)

6.63

Temperature (Dissociation Exponent) [°C]

Solvent (Dissociation Exponent)

H2O

Type (Dissociation Exponent)

a1/apparent

Math et al.; Journal of the Indian Chemical Society; vol. 36; (1959); p. 65, View in Reaxys 18 of 22

Dissociation Exponent (pK)

10.59

Temperature (Dissociation Exponent) [°C]

Solvent (Dissociation Exponent)

H2O

Type (Dissociation Exponent)

a2/apparent

Math et al.; Journal of the Indian Chemical Society; vol. 36; (1959); p. 65, View in Reaxys

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19 of 22

Dissociation Exponent (pK)

7.65

Temperature (Dissociation Exponent) [°C]

Solvent (Dissociation Exponent)

aq. dioxane

Method (Dissociation Exponent)

potentiometric

Type (Dissociation Exponent)

a1/apparent

Corse; Ingraham; Journal of the American Chemical Society; vol. 73; (1951); p. 5706, View in Reaxys 20 of 22

Dissociation Exponent (pK)

6.56

Temperature (Dissociation Exponent) [°C]

Solvent (Dissociation Exponent)

H2O

Method (Dissociation Exponent)

potentiometric

Type (Dissociation Exponent)

1/thermodynamic

Cooper; Tulane; Industrial and Engineering Chemistry, Analytical Edition; vol. 8; (1936); p. 210, View in Reaxys 21 of 22

Dissociation Exponent (pK)

11.33

Temperature (Dissociation Exponent) [°C]

Solvent (Dissociation Exponent)

H2O

Method (Dissociation Exponent)

potentiometric

Type (Dissociation Exponent)

2/thermodynamic

Cooper; Tulane; Industrial and Engineering Chemistry, Analytical Edition; vol. 8; (1936); p. 210, View in Reaxys 22 of 22

Dissociation Exponent (pK)

6.45

Temperature (Dissociation Exponent) [°C]

Type (Dissociation Exponent)

apparent

Gilbert; Laxton; Prideaux; Journal of the Chemical Society; (1927); p. 2299, View in Reaxys Electrical Moment (1) 1 of 1

Description (Electrical Moment)

Dipole moment

Comment (Electrical Moment)

Sunkel; Staude; Berichte der Bunsen-Gesellschaft; vol. 72; (1968); p. 567,569, 572, View in Reaxys Electrochemical Behaviour (2) Description (Elec- References trochemical Behaviour) Electrolytic dissociation / protonation equilibrium

Natansohn, Samuel; Krugler, Joel I.; Lester, Joseph E.; Chagnon, Mark S.; Finocchiaro, Robert S.; Journal of Physical Chemistry; vol. 84; nb. 22; (1980); p. 2972 - 2980, View in Reaxys; Bhuyan, B. C.; Dubey, S. N.; Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical & Analytical; vol. 20; nb.

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7; (1981); p. 756 - 758, View in Reaxys; Nepal, J. K.; Dubey, S. N.; Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical & Analytical; vol. 25; nb. 5; (1986); p. 485 - 487, View in Reaxys Kinetics of dissociation (electrolytic) / protonation

Jameson; Wilson; Journal of the Chemical Society, Dalton Transactions: Inorganic Chemistry (1972-1999); (1972); p. 2610,2612,2613, View in Reaxys

Electrochemical Characteristics (6) 1 of 6

Description (Electrochemical Characteristics)

cyclovoltammetry

Location

supporting information

Comment (Electrochem- Saturated silver chloride electrode; potential diagram; 2M H2SO4 ical Characteristics) Product

4-nitro-1,2-benzoquinone

Jokar, Effat; Shahrokhian, Saeed; Zad, Azam Iraji; Electrochimica Acta; vol. 147; (2014); p. 136 - 142, View in Reaxys 2 of 6

Description (Electrochemical Characteristics)

Electrochemical characteristics given

Nematollahi; Varmaghani; Journal of the Iranian Chemical Society; vol. 8; nb. 3; (2011); p. 803 - 810, View in Reaxys 3 of 6

Description (Electrochemical Characteristics)

Electrochemical characteristics given

Location

supporting information

Zhang, Lu; Kerszulis, Justin A.; Clark, Ronald J.; Ye, Tao; Zhu, Lei; Chemical Communications; nb. 16; (2009); p. 2151 - 2153, View in Reaxys 4 of 6

Description (Electrochemical Characteristics)

redox potential

Horner,L.; Geyer,E.; Chemische Berichte; vol. 98; (1965); p. 2016 - 2045, View in Reaxys; Sunkel; Staude; Berichte der Bunsen-Gesellschaft; vol. 72; (1968); p. 567,569, 572, View in Reaxys; Pelizzetti; Mentasti; Zeitschrift fuer Physikalische Chemie (Muenchen, Germany); vol. 105; (1977); p. 21,26 - 28, View in Reaxys 5 of 6

Description (Electrochemical Characteristics)

polarographic half-wave potential

Horner,L.; Geyer,E.; Chemische Berichte; vol. 98; (1965); p. 2016 - 2045, View in Reaxys; Roth; Volkmann; Archiv der Pharmazie und Berichte der Deutschen Pharmazeutischen Gesellschaft; vol. 302; nb. 6; (1969); p. 434 - 456, View in Reaxys 6 of 6

Description (Electrochemical Characteristics)

polarographic current/voltage curve

Astle; Stephenson; Journal of the American Chemical Society; vol. 65; (1943); p. 2399,2402, View in Reaxys Enthalpy of Combustion (1) Enthalpy of Com- Temperature (Enbustion [Jmol-1] thalpy of Combustion) [°C]

Pressure (Enthalpy of Combustion) [Torr]

References

-2.6645E+06

760

Silva, Maria D. M. C. Ribeiro da; Silva, Manuel A. V. Ribeiro da; Pilcher, Geoffrey; Journal of Chemical Thermodynamics; vol. 18; nb. 3; (1986); p. 295 - 300, View in Reaxys

Enthalpy of Formation (2) Enthalpy of ForTemperature (Enmation [Jmol-1] thalpy of Formation) [°C]

Pressure (Enthalpy of Formation) [Torr]

References

-411100

760

Silva, Maria D. M. C. Ribeiro da; Silva, Manuel A. V. Ribeiro da; Pilcher, Geoffrey; Journal of Chemical Thermodynamics; vol. 18; nb. 3; (1986); p. 295 - 300, View in Reaxys

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-290000

760

Silva, Maria D. M. C. Ribeiro da; Silva, Manuel A. V. Ribeiro da; Pilcher, Geoffrey; Journal of Chemical Thermodynamics; vol. 18; nb. 3; (1986); p. 295 - 300, View in Reaxys

Enthalpy of Sublimation (1) Enthalpy of Subli- Temperature (En- References mation [Jmol-1] thalpy of Sublimation) [°C] 121000

Silva, Maria D. M. C. Ribeiro da; Silva, Manuel A. V. Ribeiro da; Pilcher, Geoffrey; Journal of Chemical Thermodynamics; vol. 18; nb. 3; (1986); p. 295 - 300, View in Reaxys

Further Information (4) Description (Fur- References ther Information) Further information

Higuchi et al.; Journal of Pharmaceutical Sciences; vol. 58; (1969); p. 661,664, View in Reaxys

Further information

Graesslin et al.; Zeitschrift fuer Physikalische Chemie (Muenchen, Germany); vol. 51; (1966); p. 84,86, View in Reaxys

Further information

Wizinger; Chimia; vol. 19; (1965); p. 339,345, View in Reaxys

Further information

Bartels; Helvetica Chimica Acta; vol. 47; (1964); p. 1605, View in Reaxys

Liquid/Liquid Systems (MCS) (2) 1 of 2

Description (Liquid/ Liquid Systems (MCS))

Distribution between solvent 1 + 2

Temperature (Liquid/ Liquid Systems (MCS)) [°C]

Partner (Liquid/Liquid Systems (MCS))

1,2-dichloro-ethane

Description (Liquid/ Liquid Systems (MCS))

Solution equilibrium

Temperature (Liquid/ Liquid Systems (MCS)) [°C]

-20 - 180

Partner (Liquid/Liquid Systems (MCS))

water

Jefremow; Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya; (1940); p. 651,662, 679; Chem.Abstr.; (1941); p. 4665, View in Reaxys Liquid/Solid Systems (MCS) (2) 1 of 2

Description (Liquid/Solid Melting diagram Systems (MCS)) Temperature (Liquid/ Solid Systems (MCS)) [°C]

-20 - 180

Comment (Liquid/Solid Systems (MCS))

Eutektikum.

Partner (Liquid/Solid Systems (MCS))

water

Jefremow; Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya; (1940); p. 651,662, 679; Chem.Abstr.; (1941); p. 4665, View in Reaxys 2 of 2

Description (Liquid/Solid Melting diagram Systems (MCS)) Comment (Liquid/Solid Systems (MCS))

Eutektikum.

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Partner (Liquid/Solid Systems (MCS))

styphnic acid

Jefremow; Izv. Inst. fiz. chim. Anal.; vol. 5; (1931); p. 75,113; Chem. Zentralbl.; vol. 105; nb. I; (1934); p. 3734, View in Reaxys Other Thermochemical Data (1) Description (Oth- References er Thermochemical Data) Heat of combustion at constant volume

Silva, Maria D. M. C. Ribeiro da; Silva, Manuel A. V. Ribeiro da; Pilcher, Geoffrey; Journal of Chemical Thermodynamics; vol. 18; nb. 3; (1986); p. 295 - 300, View in Reaxys

Partition octan-1-ol/water (MCS) (3) 1 of 3

log POW

1.59

Temperature (Partition octan-1-ol/water (MCS)) [°C]

log POW

1.43

Lautala, Pia; Ulmanen, Ismo; Taskinen, Jyrki; Molecular Pharmacology; vol. 59; nb. 2; (2001); p. 393 - 402, View in Reaxys 3 of 3

log POW

1.66

Vasudevan; Stone; Environmental Science and Technology; vol. 30; nb. 5; (1996); p. 1604 - 1613, View in Reaxys Solubility (MCS) (2) 1 of 2

Comment (Solubility (MCS))

Konopik,N.; Wimmer,G.; Monatshefte fuer Chemie; vol. 93; (1962); p. 1404 - 1415, View in Reaxys 2 of 2

Comment (Solubility (MCS))

in h. PAe. praktisch unl.

Konopik,N.; Wimmer,G.; Monatshefte fuer Chemie; vol. 93; (1962); p. 1404 - 1415, View in Reaxys NMR Spectroscopy (24) 1 of 24

Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- dimethylsulfoxide-d6 scopy) Frequency (NMR Spectroscopy) [MHz]

400

Location

supporting information

Yang, Xinglin; Sun, Yonghui; Chen, Zhang; Rao, Yu; Advanced Synthesis and Catalysis; vol. 356; nb. 7; (2014); p. 1625 - 1630, View in Reaxys; Sang, Dayong; Wang, Jiahui; Zheng, Yun; He, Jianyuan; Yuan, Caili; An, Qing; Tian, Juan; Synthesis (Germany); vol. 49; nb. 12; (2017); p. 2721 - 2726, View in Reaxys 2 of 24

Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- dimethylsulfoxide-d6 scopy) Frequency (NMR Spectroscopy) [MHz]

100

Location

supporting information

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Sang, Dayong; Wang, Jiahui; Zheng, Yun; He, Jianyuan; Yuan, Caili; An, Qing; Tian, Juan; Synthesis (Germany); vol. 49; nb. 12; (2017); p. 2721 - 2726, View in Reaxys 3 of 24

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- dimethylsulfoxide-d6 scopy) Frequency (NMR Spectroscopy) [MHz]

400

Location

Paragraph 0187

Patent; Jingchu Institute Of Technology; Sang Dayong; Tian Juan; (19 pag.); CN106866377; (2017); (A) Chinese, View in Reaxys 4 of 24

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- dimethylsulfoxide-d6 scopy) Frequency (NMR Spectroscopy) [MHz]

100

Location

Paragraph 0188

Patent; Jingchu Institute Of Technology; Sang Dayong; Tian Juan; (19 pag.); CN106866377; (2017); (A) Chinese, View in Reaxys 5 of 24

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]

300

Kumar, M. Satish; Rajanna; Venkateswarlu; Rao, K. Lakshman; International Journal of Chemical Kinetics; vol. 48; nb. 4; (2016); p. 171 - 196, View in Reaxys 6 of 24

Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- dimethylsulfoxide-d6 scopy) Frequency (NMR Spectroscopy) [MHz]

500

Location

supporting information

Saikia, Bishwajit; Borah, Parinita; Barua, Nabin Chandra; Green Chemistry; vol. 17; nb. 9; (2015); p. 4533 4536, View in Reaxys 7 of 24

Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- dimethylsulfoxide-d6 scopy)

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Frequency (NMR Spectroscopy) [MHz]

125

Location

supporting information

Saikia, Bishwajit; Borah, Parinita; Barua, Nabin Chandra; Green Chemistry; vol. 17; nb. 9; (2015); p. 4533 4536, View in Reaxys 8 of 24

Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- dimethylsulfoxide-d6 scopy) Frequency (NMR Spectroscopy) [MHz]

100.6

Location

supporting information

Yang, Xinglin; Sun, Yonghui; Chen, Zhang; Rao, Yu; Advanced Synthesis and Catalysis; vol. 356; nb. 7; (2014); p. 1625 - 1630, View in Reaxys 9 of 24

Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- aq. acetate buffer scopy) Temperature (NMR Spectroscopy) [°C]

Borsenberger, Vinciane; Dornez, Emmie; Desrousseaux, Marie-Laure; Massou, Stéphane; Tenkanen, Maija; Courtin, Christophe M.; Dumon, Claire; O'Donohue, Michael J.; Fauré, Régis; Biochimica et Biophysica Acta General Subjects; vol. 1840; nb. 10; (2014); p. 3106 - 3114, View in Reaxys 10 of 24

Description (NMR Spec- Spectrum troscopy) Nucleus (NMR Spectroscopy)

Location

supporting information

Lee, Hyun; Cao, Shuyi; Hevener, Kirk E.; Truong, Lena; Gatuz, Joseph L.; Patel, Kavankumar; Ghosh, Arun K.; Johnson, Michael E.; ChemMedChem; vol. 8; nb. 8; (2013); p. 1361 - 1372, View in Reaxys 11 of 24

Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- dimethylsulfoxide-d6 scopy) Frequency (NMR Spectroscopy) [MHz]

300

Location

supporting information

Chen, Shuai; Hossain, Mohammad S.; Foss, Frank W.; Organic Letters; vol. 14; nb. 11; (2012); p. 2806 - 2809, View in Reaxys 12 of 24

Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- dimethylsulfoxide-d6 scopy)

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Frequency (NMR Spectroscopy) [MHz]

Location

supporting information

Chen, Shuai; Hossain, Mohammad S.; Foss, Frank W.; Organic Letters; vol. 14; nb. 11; (2012); p. 2806 - 2809, View in Reaxys 13 of 24

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Coupling Nuclei

Solvents (NMR Spectro- dimethylsulfoxide-d6 scopy) Temperature (NMR Spectroscopy) [°C]

Frequency (NMR Spectroscopy) [MHz]

300

Location

supporting information

Chen, Shuai; Foss, Frank W.; Organic Letters; vol. 14; nb. 19; (2012); p. 5150 - 5153,4, View in Reaxys 14 of 24

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- dimethylsulfoxide-d6 scopy) Temperature (NMR Spectroscopy) [°C]

Frequency (NMR Spectroscopy) [MHz]

Location

supporting information

Chen, Shuai; Foss, Frank W.; Organic Letters; vol. 14; nb. 19; (2012); p. 5150 - 5153,4, View in Reaxys 15 of 24

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- dimethylsulfoxide-d6 scopy) Frequency (NMR Spectroscopy) [MHz]

400

Imoto, Mitsutaka; Matsui, Yasunori; Takeda, Motonori; Tamaki, Akihiro; Taniguchi, Hisaji; Mizuno, Kazuhiko; Ikeda, Hiroshi; Journal of Organic Chemistry; vol. 76; nb. 15; (2011); p. 6356 - 6361, View in Reaxys 16 of 24

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- dimethylsulfoxide-d6 scopy) Frequency (NMR Spectroscopy) [MHz]

100

19/44

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17 of 24

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- dimethylsulfoxide-d6 scopy) Location

supporting information

Baniyaghoob, Sahar; Najafpour, Mohammad Mahdi; Boghaei, Davar M.; Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy; vol. 75; nb. 3; (2010); p. 970 - 977, View in Reaxys 18 of 24

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- acetone-d6 scopy) Cambie, Richard C.; Clark, George R.; Coombe, Sheryl L.; Coulson, Sally A.; Rutledge, Peter S.; Woodgate, Paul D.; Journal of Organometallic Chemistry; vol. 507; nb. 1-2; (1996); p. 1 - 21, View in Reaxys; Palumbo, Anna; Napolitano, Alessandra; D'Ischia, Marco; Bioorganic and Medicinal Chemistry Letters; vol. 12; nb. 1; (2002); p. 13 - 16, View in Reaxys 19 of 24

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- acetone-d6 scopy) Palumbo, Anna; Napolitano, Alessandra; D'Ischia, Marco; Bioorganic and Medicinal Chemistry Letters; vol. 12; nb. 1; (2002); p. 13 - 16, View in Reaxys 20 of 24

Nucleus (NMR Spectroscopy)

Coupling Nuclei

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- D2O scopy) Frequency (NMR Spectroscopy) [MHz]

400

Nonoyama, Nobuaki; Oshima, Hiroshi; Shoda, Chizuru; Suzuki, Hitomi; Bulletin of the Chemical Society of Japan; vol. 74; nb. 12; (2001); p. 2385 - 2395, View in Reaxys 22 of 24

Nucleus (NMR Spectroscopy)

Coupling Nuclei

Solvents (NMR Spectro- D2O scopy) Frequency (NMR Spectroscopy) [MHz]

400

Nonoyama, Nobuaki; Oshima, Hiroshi; Shoda, Chizuru; Suzuki, Hitomi; Bulletin of the Chemical Society of Japan; vol. 74; nb. 12; (2001); p. 2385 - 2395, View in Reaxys

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23 of 24

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- CDCl3 scopy) Cambie, Richard C.; Clark, George R.; Coombe, Sheryl L.; Coulson, Sally A.; Rutledge, Peter S.; Woodgate, Paul D.; Journal of Organometallic Chemistry; vol. 507; nb. 1-2; (1996); p. 1 - 21, View in Reaxys 24 of 24

Description (NMR Spec- Spin-spin coupling constants troscopy) Solvents (NMR Spectro- CDCl3 scopy) Comment (NMR Spectroscopy)

1H-1H

Cambie, Richard C.; Clark, George R.; Coombe, Sheryl L.; Coulson, Sally A.; Rutledge, Peter S.; Woodgate, Paul D.; Journal of Organometallic Chemistry; vol. 507; nb. 1-2; (1996); p. 1 - 21, View in Reaxys IR Spectroscopy (4) 1 of 4

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

potassium bromide

Mary, Sheena; Panicker, Cyohannan; Varghese, Hema Tresa; Oriental Journal of Chemistry; vol. 28; nb. 2; (2012); p. 937 - 941,5, View in Reaxys 2 of 4

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

potassium bromide

Location

supporting information

Baniyaghoob, Sahar; Najafpour, Mohammad Mahdi; Boghaei, Davar M.; Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy; vol. 75; nb. 3; (2010); p. 970 - 977, View in Reaxys 3 of 4

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

neat (no solvent)

Comment (IR Spectroscopy)

3288 - 747 cm**(-1)

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

KBr

Comment (IR Spectroscopy)

3360 - 1327 cm**(-1)

Ikeya, Yukinobu; Taguchi, Heihachiro; Yoshioka, Itiro; Chemical & Pharmaceutical Bulletin; vol. 29; nb. 10; (1981); p. 2893 - 2898, View in Reaxys Mass Spectrometry (8) Description (Mass Location Spectrometry) high resolution mass spectrometry (HRMS); electron impact (EI); spectrum

References Kumar, M. Satish; Rajanna; Venkateswarlu; Rao, K. Lakshman; International Journal of Chemical Kinetics; vol. 48; nb. 4; (2016); p. 171 - 196, View in Reaxys

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liquid chromatography mass spectrometry (LCMS); electrospray ionisation (ESI); spectrum

McCombs, Nikolette L.; D'Antonio, Jennifer; Barrios, David A.; Carey, Leiah M.; Ghiladi, Reza A.; Biochemistry; vol. 55; nb. 17; (2016); p. 2465 - 2478, View in Reaxys

electrospray ionisation (ESI); spectrum

supporting information

Yang, Xinglin; Sun, Yonghui; Chen, Zhang; Rao, Yu; Advanced Synthesis and Catalysis; vol. 356; nb. 7; (2014); p. 1625 - 1630, View in Reaxys

spectrum

supporting information

Lee, Hyun; Cao, Shuyi; Hevener, Kirk E.; Truong, Lena; Gatuz, Joseph L.; Patel, Kavankumar; Ghosh, Arun K.; Johnson, Michael E.; ChemMedChem; vol. 8; nb. 8; (2013); p. 1361 - 1372, View in Reaxys

IT (ion trap); Spectrum

Kitanovski, Zoran; Grgić, Irena; Yasmeen, Farhat; Claeys, Magda; Čusak, Alen; Rapid Communications in Mass Spectrometry; vol. 26; nb. 7; (2012); p. 793 - 804, View in Reaxys

LCMS (Liquid chromatography mass spectrometry); ESI (Electrospray ionisation); Tandem mass spectrometry; CID (collision-induced dissociation); Negative ion spectroscopy; Spectrum

Kitanovski, Zoran; Grgić, Irena; Yasmeen, Farhat; Claeys, Magda; Čusak, Alen; Rapid Communications in Mass Spectrometry; vol. 26; nb. 7; (2012); p. 793 - 804, View in Reaxys

EI (Electron impact); Spectrum

LCMS (Liquid chromatography mass spectrometry); ESI (Electrospray ionisation); TOFMS (Time of flight mass spectrum); HRMS (High resolution mass spectrometry); Spectrum

Kautzman; Surratt; Chan; Hersey; Chhabra; Dalleska; Wennberg; Flagan; Seinfeld; Journal of Physical Chemistry A; vol. 114; nb. 2; (2010); p. 913 - 934, View in Reaxys

UV/VIS Spectroscopy (18) 1 of 18

Description (UV/VIS Spectroscopy)

Spectrum

Solvent (UV/VIS Spectroscopy)

chloroform

Singhal, Pallavi; Maity, Partha; Jha, Sanjay K.; Ghosh, Hirendra N.; Chemistry - A European Journal; vol. 23; nb. 44; (2017); p. 10590 - 10596, View in Reaxys 2 of 18

Description (UV/VIS Spectroscopy)

Spectrum

Location

supporting information

Absorption Maxima (UV/ 515 VIS) [nm] Sager, Jennifer E.; Choiniere, John R.; Chang, Justine; Stephenson-Famy, Alyssa; Nelson, Wendel L.; Isoherranen, Nina; ACS Medicinal Chemistry Letters; vol. 7; nb. 8; (2016); p. 791 - 796, View in Reaxys 3 of 18

Absorption Maxima (UV/ 350 VIS) [nm] Dai, Jieyu; Zhang, Fan; Zheng, Jiang; Chemico-Biological Interactions; vol. 183; nb. 1; (2010); p. 49 - 56, View in Reaxys

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4 of 18

Solvent (UV/VIS Spectroscopy)

acetonitrile

Absorption Maxima (UV/ 330 VIS) [nm] Winstanley, Keith J.; Sayer, Andrew M.; Smith, David K.; Organic and Biomolecular Chemistry; vol. 4; nb. 9; (2006); p. 1760 - 1767, View in Reaxys 5 of 18

Description (UV/VIS Spectroscopy)

Spectrum

Solvent (UV/VIS Spectroscopy)

various solvent(s)

Tibi, Sonja; Koppenol, Willem H.; Helvetica Chimica Acta; vol. 83; nb. 9; (2000); p. 2412 - 2424, View in Reaxys 6 of 18

Description (UV/VIS Spectroscopy)

Absorption maxima

Solvent (UV/VIS Spectroscopy)

aq. NaOH

Absorption Maxima (UV/ 512 VIS) [nm] Ext./Abs. Coefficient [l·mol-1cm-1]

12300

Kotronarou, A.; Mills, G.; Hoffmann, M. R.; Journal of Physical Chemistry; vol. 95; nb. 9; (1991); p. 3630 - 3638, View in Reaxys 7 of 18

Description (UV/VIS Spectroscopy)

Absorption maxima

Solvent (UV/VIS Spectroscopy)

ethanol; H2O

Comment (UV/VIS Spectroscopy)

Ratio of solvents: 1:1

Absorption Maxima (UV/ 385 VIS) [nm] Ext./Abs. Coefficient [l·mol-1cm-1]

8550

Waite, J. Herbert; Analytical Chemistry; vol. 56; nb. 11; (1984); p. 1935 - 1939, View in Reaxys 8 of 18

Description (UV/VIS Spectroscopy)

Absorption maxima

Solvent (UV/VIS Spectroscopy)

ethanol; H2O

Comment (UV/VIS Spectroscopy)

Ratio of solvents: 1:1

Absorption Maxima (UV/ 345 VIS) [nm] Ext./Abs. Coefficient [l·mol-1cm-1]

7046

Waite, J. Herbert; Analytical Chemistry; vol. 56; nb. 11; (1984); p. 1935 - 1939, View in Reaxys 9 of 18

Description (UV/VIS Spectroscopy)

Absorption maxima

Solvent (UV/VIS Spectroscopy)

ethanol

Absorption Maxima (UV/ 243; 304; 334 VIS) [nm] Ext./Abs. Coefficient [l·mol-1cm-1]

10120; 5900; 6800

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Il'ina, I. G.; Nizova, G. V.; Potapov, V. M.; J. Gen. Chem. USSR (Engl. Transl.); vol. 51; nb. 3; (1981); p. 688 693,555 - 559, View in Reaxys 10 of 18

Description (UV/VIS Spectroscopy)

UV/VIS

Suarez et al.; Tetrahedron Letters; (1970); p. 575, View in Reaxys; Corbett; Journal of the Society of Dyers and Colourists; vol. 83; (1967); p. 273, View in Reaxys; Benkovic et al.; Journal of Biological Chemistry; vol. 246; (1971); p. 4926,4927, View in Reaxys; Nothnagel; Zitter; Journal of Physical Chemistry; vol. 80; (1976); p. 722,723, 724, 726, View in Reaxys; Sunkel; Staude; Berichte der Bunsen-Gesellschaft; vol. 73; (1969); p. 203, View in Reaxys 11 of 18

Description (UV/VIS Spectroscopy)

Spectrum

Konopik,N.; Wimmer,G.; Monatshefte fuer Chemie; vol. 93; (1962); p. 1404 - 1415, View in Reaxys; Hakoila et al.; Analytical Chemistry; vol. 44; (1972); p. 1857, View in Reaxys; Corbett; Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy; vol. 23; (1967); p. 2315,2325, View in Reaxys 12 of 18

Description (UV/VIS Spectroscopy)

Absorption maxima

Solvent (UV/VIS Spectroscopy)

aq. NaOH

Absorption Maxima (UV/ 510 VIS) [nm] Dodgson; Spencer; Biochemical Journal; vol. 53; (1953); p. 444,446, View in Reaxys 13 of 18

Description (UV/VIS Spectroscopy)

Absorption maxima

Solvent (UV/VIS Spectroscopy)

NaOH / ethanol

Absorption Maxima (UV/ 510 VIS) [nm] Dodgson; Spencer; Biochemical Journal; vol. 53; (1953); p. 444,446, View in Reaxys 14 of 18

Description (UV/VIS Spectroscopy)

Spectrum

Solvent (UV/VIS Spectroscopy)

aq. NaOH

Comment (UV/VIS Spectroscopy)

250 - 600 nm

Robinson et al.; Biochemical Journal; vol. 51; (1952); p. 202,203, View in Reaxys 15 of 18

Description (UV/VIS Spectroscopy)

Absorption maxima

Solvent (UV/VIS Spectroscopy)

aq. HCl

Absorption Maxima (UV/ 240; 346 VIS) [nm] Robinson et al.; Biochemical Journal; vol. 51; (1952); p. 202,203, View in Reaxys; Smith; Journal of the Chemical Society; (1951); p. 2861, View in Reaxys 16 of 18

Description (UV/VIS Spectroscopy)

Absorption maxima

Solvent (UV/VIS Spectroscopy)

aq. HCl

Comment (UV/VIS Spectroscopy)

Isosbestische Punkte.

Absorption Maxima (UV/ 229; 252; 280; 370 VIS) [nm] Robinson et al.; Biochemical Journal; vol. 51; (1952); p. 202,203, View in Reaxys

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17 of 18

Description (UV/VIS Spectroscopy)

Spectrum

Solvent (UV/VIS Spectroscopy)

ethanol

Comment (UV/VIS Spectroscopy)

220 - 540 nm

Schroeder et al.; Analytical Chemistry; vol. 23; (1951); p. 1740,1742, 1746, View in Reaxys 18 of 18

Description (UV/VIS Spectroscopy)

Absorption maxima

Solvent (UV/VIS Spectroscopy)

aq. NaOH

Absorption Maxima (UV/ 350; 510 VIS) [nm] Smith; Journal of the Chemical Society; (1951); p. 2861, View in Reaxys Raman Spectroscopy (2) Description (Ram- References an Spectroscopy) Bands

Mary, Sheena; Panicker, Cyohannan; Varghese, Hema Tresa; Oriental Journal of Chemistry; vol. 28; nb. 2; (2012); p. 937 - 941,5, View in Reaxys

Raman

Nothnagel; Zitter; Journal of Physical Chemistry; vol. 80; (1976); p. 722,723, 724, 726, View in Reaxys

Ecotoxicology (1) 1 of 1

Effect (Ecotoxicology)

enzyme; examination of

Species or Test-System (Ecotoxicology)

Pseudomonas putida B2 3-nitrophenol reductase

Concentration (Ecotoxicology)

100 μmol/l

Method (Ecotoxicology)

culture grown on glucose and 3-nitrophenol; cell-free extract; NADPH; aq. potassium phosphate pH 7; 30 deg C; spectrophotometric

Further Details (Ecotoxi- one unit (1 U) of enzyme activity is defined as 1 μmol NADPH oxidized/min; reference cology) (100 percent activity): 3-nitrophenol; 100 percent = 0.12 U/mg protein Results

relative enzyme activity: 6 percent

Meulenberg, Rogier; Pepi, Milva; De Bont, Jan A.M.; Biodegradation; vol. 7; nb. 4; (1996); p. 303 - 311, View in Reaxys Biodegradation (2) 1 of 2

Type (Biodegradation)

aerobic

Inoculum

Rhodococcus opacus AS2

Concentration (Biodegradation)

50 μmol/l

Temperature (Biodegradation) [°C]

Method, Remarks (Biodegradation)

oxidation of title comp. by resting cells; Clark-type oxygen electrode; 100 mM PBS; specific oxygen uptake rates (nmol O2/min*mg protein) by resting cells after growth with 4-nitroanisole: 159, 4-nitrophenol: 74, glucose: <5

Schaefer, Anke; Harms, Hauke; Zehnder, Alexander J. B.; Biodegradation; vol. 7; nb. 3; (1996); p. 249 - 255, View in Reaxys 2 of 2

Type (Biodegradation)

aerobic

Inoculum

Rhodococcus erythropolis AS3

Concentration (Biodegradation)

50 μmol/l

Temperature (Biodegradation) [°C]

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Method, Remarks (Biodegradation)

Schaefer, Anke; Harms, Hauke; Zehnder, Alexander J. B.; Biodegradation; vol. 7; nb. 3; (1996); p. 249 - 255, View in Reaxys Oxygen Demand (2) 1 of 2

Type (Oxygen Demand)

BOD5

Related to

Substance

Concentration (Oxygen Demand)

1 mmol/l

Oxygen Demand [mg O2/l]

7 mg/l

Ratio BOD5/COD

0.04

Method, Remarks (Oxygen Demand)

UV/Vis spectrophotometer and BODTrak apparatus used

Hsu, Yung-Chien; Yang, Hsiang-Cheng; Chen, Jyh-Herng; Chemosphere; vol. 56; nb. 2; (2004); p. 149 - 158, View in Reaxys 2 of 2

Type (Oxygen Demand)

COD

Related to

Substance

Concentration (Oxygen Demand)

1 mmol/l

Oxygen Demand [mg O2/l]

172 mg/l

Ratio BOD5/COD

0.04

Method, Remarks (Oxygen Demand)

UV/Vis spectrophotometer and BODTrak apparatus used

Hsu, Yung-Chien; Yang, Hsiang-Cheng; Chen, Jyh-Herng; Chemosphere; vol. 56; nb. 2; (2004); p. 149 - 158, View in Reaxys Quantum Chemical Calculations (1) Method (Quantum References Chemical Calculations) Ab initio calcns. (LCAO, GO SCF, DIM, SAMO, X-à, Hartree-Fock)

Mary, Sheena; Panicker, Cyohannan; Varghese, Hema Tresa; Oriental Journal of Chemistry; vol. 28; nb. 2; (2012); p. 937 - 941,5, View in Reaxys

Medchem (42) 1 of 42

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

In Vitro (others)

Substance RN

1867508View in Reaxys

Substance Name

567205

Qualitative Results

inhibition of the formation of hydrocarbons and aldehydes in Asterionella formosa, Gomphonema parvalum and Melosira varians

Measurement Parameter

Qualitative

Wendel; Juttner; Phytochemistry; vol. 41; nb. 6; (1996); p. 1445 - 1449, View in Reaxys 2 of 42

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

In Vitro (others)

Substance RN

1867508View in Reaxys

Substance Name

567205

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Qualitative Results

Suspected competitor against 40 nM <3H>estradiol in uterine nuclear extracts IC50 1.58 μM ; uteri of estradiol-implanted rats; tyrosinase inhibitor

Measurement Parameter

Qualitative

Garai; Clark; Steroids; vol. 57; nb. 5; (1992); p. 248 - 256, View in Reaxys 3 of 42

Target Mutant/Chimera Details

Tyrosinase:Wild

Target Subunit Proteins

Tyrosinase

Target Transfection

Non Transfected

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

Enzymology inhibition

Bioassay Details

Effect : monooxygenase activity Bioassay : tyrosinase

Biological Species/NCBI Agaricus bisporus ID Substance RN

1867508View in Reaxys

Substance Name

Substance Dose

820 µM

Measurement Parameter

Qualitative

Qualitative value

Measurement pX

Target, Subunit, Species Tyrosinase

4 of 42

Target Subunit Synonyms

90c4.150; afua_1g17430; albino locus protein; ao090038000061; lb24-ab; mel (tyrosinase); mela (tyrosinase); melc2; melo; mepa (tyrosinase); monophenol monooxygenase (tyrosinase); ncu00776; sk29-ab; t (tyrosinase); tumor rejection antigen ab; tyr (tyrosinase); tyr1 (tyrosinase); tyro; tyrosinase; tyrs (tyrosinase)

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

In Vitro (others)

Substance RN

1867508View in Reaxys

Substance Name

567205

Qualitative Results

cosiderably inhibits the activity of purified catechol 1,2-oxygenase from Trichosporon cutaneum WY 2-2

Measurement Parameter

Qualitative

Itoh, Masao; Agricultural and Biological Chemistry; vol. 45; nb. 12; (1981); p. 2787 - 2796, View in Reaxys 5 of 42

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

In Vitro (others)

Bioassay Details

Effect : |biotransformation Target : Wistar rat liver microsomal proteinBioassay : creosote used as inducer on UGT activity towards title comp.; reference comp.: 4-nitrophenol (Km = 0.11 mmol/l, Vmax = 68.8 nmol/min/mg); UGT: UDP-glucuronosyltransferase microsomes from creosote-treated rats; microsomal protein incubated with MgCl2, UDP-glucuronic acid, Triton-X-100 and title comp. (15 min, 37 deg C), UDP-<14C>glucuronic acid added with highest title comp. conc.; HPTLC method with densitometry used

Substance RN

1867508View in Reaxys

Substance Name

567205

Substance Dose

0.100000 mM

Measurement Parameter

Unit

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Quantitative value

0.19

Measurement pX

3.72

Lautala, Pia; Kivimaa, Maija; Salomies, Hannele; Elovaara, Eivor; Taskinen, Jyrki; Pharmaceutical Research; vol. 14; nb. 10; (1997); p. 1444 - 1448, View in Reaxys 6 of 42

Substance Effect

Antioxidant

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

In Vitro (others)

Bioassay Details

Target : xanthine oxidaseBioassay : control: without treatment; ref.: Cu, Zn-supeoxide dismutase; IC50: title comp. concentration required to inhibit 50% of the initial NBT reduction rate of control xanthine oxidase solution added to reaction mixture containing nitro blue tetrazolium (NBT), hypoxanthine and various concentrations of title comp. in Tris buffer (pH 7.4); reduction of NBT determined by measuring absorbance at 560 nm

Substance RN

1867508View in Reaxys

Substance Name

567205

Measurement Parameter

IC50

Unit

µM

Quantitative value

150

Measurement pX

3.82

Zhao, Z. Sylvia; Khan, Sumsullah; O'Brien, Peter J.; Biochemical Pharmacology; vol. 56; nb. 7; (1998); p. 825 830, View in Reaxys 7 of 42

Substance Effect

Antioxidant

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

In Vitro (others)

Bioassay Details

Target : xanthine oxidaseBioassay : control: without treatment; ref.: Cu, Zn-supeoxide dismutase; IC50: title comp. concentration required to inhibit 50% of the initial NBT reduction rate of control xanthine oxidase solution added to reaction mixture containing nitro blue tetrazolium (NBT), hypoxanthine and various concentrations of title comp.-Fe(3+) in Tris buffer (pH 7.4); reduction of NBT determined by measuring absorbance at 560 nm

Substance RN

1867508View in Reaxys

Substance Name

567205

Measurement Parameter

IC50

Unit

µM

Quantitative value

225

Measurement pX

3.65

Zhao, Z. Sylvia; Khan, Sumsullah; O'Brien, Peter J.; Biochemical Pharmacology; vol. 56; nb. 7; (1998); p. 825 830, View in Reaxys 8 of 42

Target Mutant/Chimera Details

xanthine oxidase:Wild

Target Subunit Proteins

xanthine oxidase

Target Transfection

Non Transfected

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

In Vitro (others)

Bioassay Details

Effect : |enzyme; induction of Bioassay : title comp. effect on xanthine oxidase activity determined

Substance RN

1867508View in Reaxys

Substance Name

567205

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Substance Dose

100 µM

Measurement Parameter

Qualitative

Qualitative value

Measurement pX

Target, Subunit, Species xanthine oxidase Zhao, Z. Sylvia; Khan, Sumsullah; O'Brien, Peter J.; Biochemical Pharmacology; vol. 56; nb. 7; (1998); p. 825 830, View in Reaxys

9 of 42

Target Subunit Synonyms

xanthine oxidase; xanthine:o(2) oxidoreductase; xanthine:o2 oxidoreductase; xanthine:oxygen oxidoreductase; xanthine:xanthine oxidase

Target Mutant/Chimera Details

Epidermal growth factor receptor [human]:Wild

Target Species (Bioactivity)

human

Target Subunit Proteins

Epidermal growth factor receptor [human]

Target Transfection

Non Transfected

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

Enzymology inhibition

Cells/Cell Lines

A-431

Substance RN

1867508View in Reaxys

Substance Name

Measurement Parameter

IC50

Qualitative value

Measurement pX

Target, Subunit, Species Epidermal growth factor receptor [human]

10 of 42

Target Subunit Synonyms

egfr; epidermal growth factor receptor; erbb; erbb1; her1; proto-oncogene c-erbb-1; receptor tyrosine-protein kinase erbb-1

Target Uniprot ID

p00533

Target PDB ID

1ivo; 1m14; 1m17; 1mox; 1nql; 1xkk; 1yy9; 2eb2; 2eb3; 2gs2; 2gs6; 2gs7; 2itn; 2ito; 2itp; 2itq; 2itt; 2itu; 2itv; 2itw; 2itx; 2ity; 2itz; 2j5e; 2j5f; 2j6m; 2jit; 2jiu; 2jiv; 2rf9; 2rfd; 2rfe; 2rgp; 3b2u; 3b2v; 3bel; 3buo; 3c09; 3g5v; 3g5y; 3gop; 3gt8; 3ika; 3lzb; 3njp; 3ob2; 3op0; 3p0y; 3pfv; 3poz; 3qwq; 3ug1; 3ug2; 3vjn; 3vjo; 3vrp; 3vrr; 3w2o; 3w2p; 3w2q; 3w2r; 3w2s; 3w32; 3w33; 4g5j; 4g5p; 4hjo; 4i1z; 4i20; 4i21; 4i22; 4i23; 4i24; 4jq7; 4jq8; 4jr3; 4jrv; 4krl; 4krm; 4kro; 4krp; 4li5; 4ll0; 4lqm; 4lrm; 4r5s; 4riw; 4rix; 4riy; 4rj4; 4rj5; 4rj6; 4rj7; 4rj8; 4tks; 4wkq; 4wrg

Compound RN

1718733; 73010; 506008

Compound name

Ethanol; [32P]-ATP; DMSO

Compound role

SLV; MAR; SLV

Target Mutant/Chimera Details

Epidermal growth factor receptor [human]:Wild

Target Species (Bioactivity)

human

Target Subunit Proteins

Epidermal growth factor receptor [human]

Target Transfection

Non Transfected

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

Enzymology inhibition

Cells/Cell Lines

A-431

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Substance RN

1867508View in Reaxys

Substance Name

Measurement Parameter

Qualitative value

Measurement pX

Target, Subunit, Species Epidermal growth factor receptor [human]

11 of 42

Target Subunit Synonyms

egfr; epidermal growth factor receptor; erbb; erbb1; her1; proto-oncogene c-erbb-1; receptor tyrosine-protein kinase erbb-1

Target Uniprot ID

p00533

Target PDB ID

Compound RN

1718733; 73010; 506008

Compound name

Ethanol; [32P]-ATP; DMSO

Compound role

SLV; MAR; SLV

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

In Vitro (others)

Substance RN

1867508View in Reaxys

Substance Name

567205

Qualitative Results

inhibition of arachidonic acid-induced aggregation of rabbit platelets: IC50 6.20 +/- 0.57 μM

Measurement Parameter

Qualitative

Kitagawa; Fujisawa; Baba; Kametani; Chemical and Pharmaceutical Bulletin; vol. 39; nb. 4; (1991); p. 1062 1064, View in Reaxys 12 of 42

Target Mutant/Chimera Details

enzyme:Wild

Target Subunit Proteins

enzyme

Target Transfection

Non Transfected

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

In Vitro (others)

Bioassay Details

Effect : |enzyme; examination of Bioassay : one unit (1 U) of enzyme activity is defined as 1 μmol NADPH oxidized/min; reference (100 percent activity): 3-nitrophenol; 100 percent = 0.12 U/mg protein culture grown on glucose and 3-nitrophenol; cell-free extract; NADPH; aq. potassium phosphate pH 7; 30 deg C; spectrophotometric

Substance RN

1867508View in Reaxys

Substance Name

567205

Substance Dose

100 µM

Qualitative Results

relative enzyme activity: 6 percent

Measurement Parameter

Qualitative

Target, Subunit, Species enzyme Target Subunit Synonyms

catalytic; enzyme

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13 of 42

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

In Vitro (others)

Substance RN

1867508View in Reaxys

Substance Name

567205

Qualitative Results

catechol-O-methyltransferase inhibition (IC 50: 19000 nM in rat liver)

Measurement Parameter

Qualitative

Borgulya; Bruderer; Bernauer; Zurcher; Da Prada; Helvetica Chimica Acta; vol. 72; nb. 5; (1989); p. 952 - 968, View in Reaxys 14 of 42

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

In Vitro (others)

Bioassay Details

Effect : |pharmacokinetics Bioassay : Km and Vmax values were compared with young adult (3-6 months) rats microsomal suspension from senescent (22-25 months) rats was incubated with title comp. in phosphate buffer (pH 7.0) at room temperature; glucuronyltransferase activity was determined after 20 min by measuring the remaining title comp. spectrophotometry

Biological Species/NCBI Rattus norvegicus ID Substance RN

1867508View in Reaxys

Substance Name

567205

Substance Dose

200 µM

Qualitative Results

Km = 0.045 mmol/l and 0.017 mmol/l for senescent and young adult, resp.; Vmax = 2.52 and 1.60 nmol/min/mg protein for senescent and young adult, resp., consistent with the hypothesis that substrates may be affected by age-related changes

Measurement Parameter

Qualitative

Handler, Jeffrey A.; Brian, William R.; Biochemical Pharmacology; vol. 54; nb. 1; (1997); p. 159 - 164, View in Reaxys 15 of 42

Target Mutant/Chimera Details

Pro-Phenol Oxidase [sweet cherry]:Wild

Target Species (Bioactivity)

sweet cherry

Target Subunit Proteins

Pro-Phenol Oxidase [sweet cherry]

Bioassay Category

In Vitro (Efficacy)

Bioassay Details

Specificity of o-Diphenol oxidase from sweet cherry (Prunus avium) towards the compound to oxidize maximum of ascorbic acid was evaluated at 25 degree C for 3 min with respect to catechol= 100

Biological Species/NCBI sweet cherry ID Substance RN

1867508View in Reaxys

Measurement Parameter

Activity

Quantitative value

Target, Subunit, Species Pro-Phenol Oxidase [sweet cherry]

16 of 42

Target Subunit Synonyms

pro-phenol oxidase

Target Mutant/Chimera Details

Pro-Phenol Oxidase [sweet cherry]:Wild

Target Species (Bioactivity)

sweet cherry

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Target Subunit Proteins

Pro-Phenol Oxidase [sweet cherry]

Bioassay Category

In Vitro (Efficacy)

Bioassay Details

Specificity of o-Diphenol oxidase from sweet cherry (Prunus avium) towards the compound expressed as velocity (V0) of formation of oxidation product at 25 degree C for 3 min with respect to catechol= 100

Biological Species/NCBI sweet cherry ID Substance RN

1867508View in Reaxys

Measurement Parameter

Activity

Quantitative value

Target, Subunit, Species Pro-Phenol Oxidase [sweet cherry]

17 of 42

Target Subunit Synonyms

pro-phenol oxidase

Target Mutant/Chimera Details

catalase:Wild

Substance Action on Target

Inhibitor

Target Subunit Proteins

catalase

Bioassay Category

In Vitro (Efficacy)

Bioassay Details

Inhibition constant of the compound towards Catalase upon incubation in 50 mM MOPS at pH 7.5

Substance RN

1867508View in Reaxys

Measurement Parameter

Unit

µM

Qualitative value

Quantitative value

Measurement pX

4.85

Target, Subunit, Species catalase

18 of 42

Target Subunit Synonyms

aat1 (catalase); amino acid transporter 1 (catalase); at1g20630; at1g58030; at4g21120; at4g35090; bb4994; bf1245; bmeii0893; bp3852; bpof4_07610; bpp4406; bra0355; bruab2_0827; bs1330_ii0352; cacat1; caperase; cas-1; cas1 (catalase); cat (catalase); cat-1 (catalase); cat-2 (catalase); cat1 (catalase); cat2 (catalase); cata (catalase); catalase; catalase reaction; catalase-1 (catalase); catalase-2 (catalase); catalase-peroxidase (catalase); catf (catalase); cationic amino acid transporter 1 (catalase); cationic amino acid transporter 2, vacuolar; cg6871; cj1385; cta1 (catalase); ctl-1 (catalase); ctl-2 (catalase); dr_1998; dvmf_1242; equilase; f2d10.11; f5m15.31; f7j7.60; hi_0928; hkte; hp_0875; hydrogen-peroxide:hydrogen-peroxide oxidoreductase; jhp_0809; kat (catalase); kata (catalase); katb (catalase); kate (catalase); lin2920; lmo2785; m4e13.140; mbar_a0814; mw1221; optidase; pa4236; pa4613; paraquat-inducible catalase isozyme b; peroxisomal catalase 1; sa1170; sab1192; sacol1368; saouhsc_01327; sar1344; sas1274; sausa300_1232; sav1334; sc2g5.25c; sco6204; se_1016; serp0903; sh1573; spcc757.07c; ssp1432; t15m6 (catalase); vc_1585; vf_a0009; vpa0305; vv2_1473; vva0294; y54g11a.5; y54g11a.6

Target Mutant/Chimera Details

xanthine dehydrogenase:Wild

Substance Action on Target

Inhibitor

Target Subunit Proteins

xanthine dehydrogenase

Bioassay Category

In Vitro (Efficacy)

Bioassay Details

Percent inhibition of xanthine oxidase upon incubation with compound determined by UV spectroscopy

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Substance RN

1867508View in Reaxys

Measurement Parameter

% Inhibition

Unit

Qualitative value

Quantitative value

Target, Subunit, Species xanthine dehydrogenase

19 of 42

Target Subunit Synonyms

an5613; ddb_g0291047; ga20500; hxa; loc_os03g31550; nad-xanthine dehydrogenase; os03g0429800; osj_11360; osjnba0091b22.11; protein rosy locus (xanthine dehydrogenase); purine hydroxylase i; ry (xanthine dehydrogenase); xanthine dehydrogenase; xanthine-nad oxidoreductase; xanthine/nad(+) oxidoreductase; xanthine/nad+ oxidoreductase; xanthine:nad+ oxidoreductase; xd; xdh (xanthine dehydrogenase)

Target Mutant/Chimera Details

catechol 1,2-dioxygenase [Pseudomonas putida]:Wild

Target Species (Bioactivity)

Pseudomonas putida

Target Subunit Proteins

catechol 1,2-dioxygenase [Pseudomonas putida]

Bioassay Category

In Vitro (Efficacy)

Bioassay Details

Specificity of 0.33 mM compound towards Catechol 1,2-dioxygenase from Pseudomonas arvilla C-1 ATCC 23974 upon incubation at 24 degree C relative to catechol (100%)

Biological Species/NCBI Pseudomonas putida C 1 ATCC 23974 ID Substance RN

1867508View in Reaxys

Measurement Parameter

Activity

Unit

Qualitative value

Quantitative value

Target, Subunit, Species catechol 1,2-dioxygenase [Pseudomonas putida]

20 of 42

Target Subunit Synonyms

catechol 1,2-dioxygenase

Measurement Object

Specificity

Target Mutant/Chimera Details

catechol 1,2-dioxygenase [Pseudomonas putida]:Wild

Target Species (Bioactivity)

Pseudomonas putida

Target Subunit Proteins

catechol 1,2-dioxygenase [Pseudomonas putida]

Bioassay Category

In Vitro (Efficacy)

Bioassay Details

Specificity of 0.33 mM compound towards Catechol 1,2-dioxygenase from Pseudomonas putida mt-2 ATCC 23973 upon incubation at 24 degree C relative to catechol (100%)

Biological Species/NCBI Pseudomonas putida ATCC 23973 ID Substance RN

1867508View in Reaxys

Measurement Parameter

Activity

Unit

Qualitative value

Quantitative value

Target, Subunit, Species catechol 1,2-dioxygenase [Pseudomonas putida]

33/44

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21 of 42

Target Subunit Synonyms

catechol 1,2-dioxygenase

Measurement Object

Specificity

Target Mutant/Chimera Details

Protocatechuate 3,4-Dioxygenase [Acinetobacter calcoaceticus]:Wild

Substance Action on Target

Inhibitor

Target Species (Bioactivity)

Acinetobacter calcoaceticus

Target Subunit Proteins

Protocatechuate 3,4-Dioxygenase [Acinetobacter calcoaceticus]

Bioassay Category

In Vitro (Efficacy)

Bioassay Details

Percent inhibition of 4 ug Protocatechuate 3,4-dioxygenase activity in p-hydroxybenzoateinduced cells of Acinetobacter calcoaceticus upon incubation in 0.05 M Tris-HCl buffer, pH 8.5 at a compound concentration of 6 umol

Biological Species/NCBI Acinetobacter calcoaceticus ID Substance RN

1867508View in Reaxys

Measurement Parameter

% Inhibition

Unit

Qualitative value

Quantitative value

100

Target, Subunit, Species Protocatechuate 3,4-Dioxygenase [Acinetobacter calcoaceticus]

22 of 42

Target Subunit Synonyms

protocatechuate 3,4-dioxygenase

Target Mutant/Chimera Details

3,4-dihydroxyphenylacetate 2,3-dioxygenase [Brevibacillus brevis]:Wild

Substance Action on Target

Inhibitor

Target Species (Bioactivity)

Brevibacillus brevis

Target Subunit Proteins

3,4-dihydroxyphenylacetate 2,3-dioxygenase [Brevibacillus brevis]

Bioassay Category

In Vitro (Efficacy)

Bioassay Details

Steady state inhibition constant of the compound towards Bacillus brevis 3,4-Dihydroxyphenylacetate 2,3-dioxygenase was measured by the rate of formation of beta-carboxymethyl-cis,cis-muconic semialdehyde upon incubation for 25 degree C in 50 mM potassium phosphate buffer, pH 7.5

Biological Species/NCBI Brevibacillus brevis ID Substance RN

1867508View in Reaxys

Measurement Parameter

Unit

Qualitative value

Quantitative value

0.5

Measurement pX

3.3

Target, Subunit, Species 3,4-dihydroxyphenylacetate 2,3-dioxygenase [Brevibacillus brevis] Target Subunit Synonyms

3,4-dihydroxyphenylacetate 2,3-dioxygenase

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23 of 42

Target Mutant/Chimera Details

Hydroquinone Oxygenase [Moraxella]:Wild

Target Species (Bioactivity)

Moraxella

Target Subunit Proteins

Hydroquinone Oxygenase [Moraxella]

Bioassay Category

In Vitro (Efficacy)

Bioassay Details

Effect of the compound (0.05 mM) towards oxygen uptake catalysed by hydroquinone oxygenase in glucose grown cells of a Moraxella sp. in 20 mM phosphate buffer, pH 7.0

Biological Species/NCBI Moraxella ID Substance RN

1867508View in Reaxys

Measurement Parameter

Qualitative

Target, Subunit, Species Hydroquinone Oxygenase [Moraxella]

24 of 42

Target Subunit Synonyms

hydroquinone oxygenase

Measurement Object

Oxygen uptake

Target Mutant/Chimera Details

2-nitrophenol 2-monooxygenase [Moraxella]:Wild

Target Species (Bioactivity)

Moraxella

Target Subunit Proteins

2-nitrophenol 2-monooxygenase [Moraxella]

Bioassay Category

In Vitro (Efficacy)

Bioassay Details

Effect of the compound (2e-5 M) on p-nitrophenol oxidation by p-nitrophenol oxygenase in Moraxella sp. with 20 mM phosphate buffer, pH 7.0

Biological Species/NCBI Moraxella ID Substance RN

1867508View in Reaxys

Measurement Parameter

Unit

Qualitative value

Quantitative value

Target, Subunit, Species 2-nitrophenol 2-monooxygenase [Moraxella]

25 of 42

Target Subunit Synonyms

2-nitrophenol 2-monooxygenase

Measurement Object

Oxidation

Target Mutant/Chimera Details

Hydroquinone Oxygenase [Moraxella]:Wild

Target Species (Bioactivity)

Moraxella

Target Subunit Proteins

Hydroquinone Oxygenase [Moraxella]

Bioassay Category

In Vitro (Efficacy)

Bioassay Details

Effect of the compound (0.05 mM) towards oxygen uptake catalysed by hydroquinone oxygenase in p-nitrophenol grown cells of a Moraxella sp. in 20 mM phosphate buffer, pH 7.0

Biological Species/NCBI Moraxella ID Substance RN

1867508View in Reaxys

35/44

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Measurement Parameter

Qualitative

Target, Subunit, Species Hydroquinone Oxygenase [Moraxella]

26 of 42

Target Subunit Synonyms

hydroquinone oxygenase

Measurement Object

Oxygen uptake

Target Mutant/Chimera Details

3,4-dihydroxyphenylacetate 2,3-dioxygenase [Brevibacillus brevis]:Wild

Target Species (Bioactivity)

Brevibacillus brevis

Target Subunit Proteins

3,4-dihydroxyphenylacetate 2,3-dioxygenase [Brevibacillus brevis]

Bioassay Category

In Vitro (Efficacy)

Bioassay Details

Activity of the compound towards Bacillus brevis 3,4-Dihydroxyphenylacetate 2,3-dioxygenase was measured by the rate of formation of beta-carboxymethyl-cis,cis-muconic semialdehyde upon incubation for 25 degree C in 50 mM potassium phosphate buffer pH 7.5 relative to 3,4-Dihydroxyphenylacetate

Biological Species/NCBI Brevibacillus brevis ID Substance RN

1867508View in Reaxys

Qualitative Results

N.R. = no reaction

Measurement Parameter

Activity

Qualitative value

Target, Subunit, Species 3,4-dihydroxyphenylacetate 2,3-dioxygenase [Brevibacillus brevis]

27 of 42

Target Subunit Synonyms

3,4-dihydroxyphenylacetate 2,3-dioxygenase

Measurement Object

Activity of the compound towards Bacillus brevis 3,4-Dihydroxyphenylacetate 2,3-dioxygenase

Bioassay Category

In Vitro (Efficacy)

Bioassay Details

Inhibition of arachidonic acid induced rabbit platelets aggregation was determined; Eq.5

Biological Species/NCBI rabbit ID Cells/Cell Lines

thrombocyte

Substance RN

1867508View in Reaxys

Measurement Parameter

Qualitative

Verma, Rajeshwar P.; Mini-Reviews in Medicinal Chemistry; vol. 6; nb. 4; (2006); p. 467 - 482, View in Reaxys

28 of 42

Measurement Object

log1/C

Target Mutant/Chimera Details

Nitric oxide synthase, brain:Wild

Substance Action on Target

Radioligand (/ligand)

Target Subunit Proteins

Nitric oxide synthase, brain

Bioassay Category

In Vitro (Efficacy)

Bioassay Details

Vmax of compound towards L-citrulline formation from L-arginine (1.57-61.57 uM) catalyzed by neuronal nitric oxide synthase at 100 uM compound concentration in presence of BH4 (1 uM)

Substance RN

1867508View in Reaxys

Substance Dose

100 µm

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Measurement Parameter

Qualitative

Target, Subunit, Species Nitric oxide synthase, brain Palumbo, Anna; Napolitano, Alessandra; D'Ischia, Marco; Bioorganic and Medicinal Chemistry Letters; vol. 12; nb. 1; (2002); p. 13 - 16, View in Reaxys

29 of 42

Target Subunit Synonyms

bnos; cg5637; cg6713; constitutive nos (nitric oxide synthase, brain); dnos; n-nos; nc-nos; neuronal nos (nitric oxide synthase, brain); nitric oxide synthase (nitric oxide synthase, brain); nitric oxide synthase, brain; nnos; nos (nitric oxide synthase, brain); nos type i (nitric oxide synthase, brain); nos1 (nitric oxide synthase, brain); peptidyl-cysteine s-nitrosylase nos1; protein nanos

Measurement Object

Vmax

Compound name

BH4; L-arginine

Compound role

COM; SUB

Target Mutant/Chimera Details

Nitric oxide synthase, brain:Wild

Substance Action on Target

Radioligand (/ligand)

Target Subunit Proteins

Nitric oxide synthase, brain

Bioassay Category

In Vitro (Efficacy)

Bioassay Details

Binding affinity of compound towards recombinant neuronal nitric oxide synthase activity using L-arginine (1.57 uM) as substrate was measured by production of L-[14C]-citrulline with radioactive L-arginine/L-citrulline conversion assay

Substance RN

1867508View in Reaxys

Measurement Parameter

Unit

µM

Qualitative value

Quantitative value

Measurement pX

4.55

30 of 42

Target Subunit Synonyms

Compound name

L-arginine

Compound role

SUB

Target Mutant/Chimera Details

Nitric oxide synthase, brain:Wild

Substance Action on Target

Radioligand (/ligand)

Target Subunit Proteins

Nitric oxide synthase, brain

Bioassay Category

In Vitro (Efficacy)

Bioassay Details

Michaelis-Menten constant (Km) of the compound towards L-citrulline formation from L-arginine (1.57-61.57 uM) catalyzed by neuronal nitric oxide synthase at 100 uM compound concentration in presence of BH4 (1 uM)

Substance RN

1867508View in Reaxys

Substance Dose

100 µm

37/44

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Measurement Parameter

Unit

µM

Qualitative value

Quantitative value

Deviation

1.8

Measurement pX

4.8

31 of 42

Target Subunit Synonyms

Compound name

BH4; L-arginine

Compound role

COM; SUB

Target Mutant/Chimera Details

Nitric oxide synthase, brain:Wild

Substance Action on Target

Inhibitor

Target Subunit Proteins

Nitric oxide synthase, brain

Bioassay Category

In Vitro (Efficacy)

Bioassay Details

Percent inhibition of recombinant neuronal nitric oxide synthase activity using L-[14C]arginine at 500 uM compound concentration was measured by production of L-[14C]-citrulline with radioactive L-arginine/L-citrulline conversion assay

Substance RN

1867508View in Reaxys

Substance Dose

= 500 µm

Measurement Parameter

% Inhibition

Unit

Qualitative value

Quantitative value

Deviation

32 of 42

Target Subunit Synonyms

Measurement Object

Production of L-[14C]-citrulline

Compound name

[14C]L-arginine

Compound role

RAD

Target Mutant/Chimera Details

Sulfotransferase 1A3 [human]:Wild

Target Species (Bioactivity)

human

Target Subunit Proteins

Sulfotransferase 1A3 [human]

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Bioassay Category

In Vitro (Efficacy)

Bioassay Details

Michaelis menten constant of compound towards human SULFOTRANSFERASE 1A3 was determined

Biological Species/NCBI Human ID Substance RN

1867508View in Reaxys

Qualitative Results

UOM is not mentioned

Measurement Parameter

Qualitative

Target, Subunit, Species Sulfotransferase 1A3 [human]

33 of 42

Target Subunit Synonyms

aryl sulfotransferase 1a3/1a4 (sulfotransferase 1a3); catecholamine-sulfating phenol sulfotransferase; hast3; m-pst; monoamine-sulfating phenol sulfotransferase; placental estrogen sulfotransferase; st1a3; stm; sulfotransferase 1a3; sulfotransferase 1a3/1a4 (sulfotransferase 1a3); sulfotransferase, monoamine-preferring; sult1a3 (sulfotransferase 1a3); thermolabile phenol sulfotransferase; tl-pst

Target Uniprot ID

p0dmm9

Target PDB ID

1cjm; 2a3r

Measurement Object

Target Mutant/Chimera Details

Sulfotransferase 1A3 [human]:Wild

Target Species (Bioactivity)

human

Target Subunit Proteins

Sulfotransferase 1A3 [human]

Bioassay Category

In Vitro (Efficacy)

Bioassay Details

Michaelis menten constant of compound towards human SULFOTRANSFERASE 1A3 was determined

Biological Species/NCBI Human ID Substance RN

1867508View in Reaxys

Measurement Parameter

Qualitative

Target, Subunit, Species Sulfotransferase 1A3 [human]

34 of 42

Target Subunit Synonyms

Target Uniprot ID

p0dmm9

Target PDB ID

1cjm; 2a3r

Measurement Object

log (1/Km)

Bioassay Category

Toxicity/Safety Pharmacology

Bioassay Details

Ciliate toxicity of the compound in Tetrahymena pyriformis

Biological Species/NCBI Tetrahymena pyriformis ID Substance RN

1867508View in Reaxys

Measurement Parameter

Qualitative

Qualitative value

Not Published

Schueuermann, Gerrit; Aptula, Aynur O.; Kuehne, Ralph; Ebert, Ralf-Uwe; Chemical Research in Toxicology; vol. 16; nb. 8; (2003); p. 974 - 987, View in Reaxys

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35 of 42

Target Mutant/Chimera Details

Indoleamine 2,3-dioxygenase 1 [human]:Wild

Target Species (Bioactivity)

human

Target Subunit Proteins

Indoleamine 2,3-dioxygenase 1 [human]

Target Transfection

Transfected

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

Binding

Biological Species/NCBI Escherichia coli 538 ID Substance RN

1867508View in Reaxys

Substance Name

34-table 1, 34

Substance Dose

1 mM

Measurement Parameter

% Inhibition

Unit

Quantitative value

Deviation

Measurement pX

Target, Subunit, Species Indoleamine 2,3-dioxygenase 1 [human] Fung, Sai-Parng S.; Wang, Haiyan; Tomek, Petr; Squire, Christopher J.; Flanagan, Jack U.; Palmer, Brian D.; Bridewell, David J.A.; Tijono, Sofian M.; Jamie, Joanne F.; Ching, Lai-Ming; Bioorganic and Medicinal Chemistry; vol. 21; nb. 24; (2013); p. 7595 - 7603, View in Reaxys

36 of 42

Target Subunit Synonyms

ido; ido-1; ido1; indo; indoleamine 2,3-dioxygenase 1; indoleamine-pyrrole 2,3-dioxygenase

Target Uniprot ID

p14902

Target PDB ID

2d0t; 2d0u; 4pk5; 4pk6

Compound RN

506008; 24221531; 3599847

Compound name

DMSO; L-ascorbic acid sodium salt; Methylene blue; Sypro Orange

Compound role

COM; COM; COM; RAD

Target Mutant/Chimera Details

Carboxylesterase 1 [human]:Wild

Target Species (Bioactivity)

human

Target Subunit Proteins

Carboxylesterase 1 [human]

Target Transfection

Transfected

Bioassay Category

Metabolism/Transport

Bioassay Name

Enzymology inhibition

Cells/Cell Lines

SF-21

Substance RN

1867508View in Reaxys

Substance Name

1,2-dihydroxy-4-nitrobenzene

Substance Dose

100 µM

Measurement Parameter

% Inhibition

Unit

Quantitative value

40/44

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Measurement pX

3.71

Target, Subunit, Species Carboxylesterase 1 [human]

37 of 42

Target Subunit Synonyms

carboxylesterase 1

Compound RN

1281877

Compound name

4-Nitrophenyl acetate

Compound role

SUB

Target Mutant/Chimera Details

Carboxylesterase 2 [human]:Wild

Target Species (Bioactivity)

human

Target Subunit Proteins

Carboxylesterase 2 [human]

Target Transfection

Transfected

Bioassay Category

Metabolism/Transport

Bioassay Name

Enzymology inhibition

Cells/Cell Lines

SF-21

Substance RN

1867508View in Reaxys

Substance Name

1,2-dihydroxy-4-nitrobenzene

Substance Dose

100 µM

Measurement Parameter

% Inhibition

Qualitative value

Measurement pX

Target, Subunit, Species Carboxylesterase 2 [human]

38 of 42

Target Subunit Synonyms

carboxylesterase 2

Compound RN

1281877

Compound name

4-Nitrophenyl acetate

Compound role

SUB

Target Mutant/Chimera Details

Arylacetamide deacetylase [human]:Wild

Target Species (Bioactivity)

human

Target Subunit Proteins

Arylacetamide deacetylase [human]

Target Transfection

Transfected

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

Enzymology inhibition

Cells/Cell Lines

SF-21

Substance RN

1867508View in Reaxys

Substance Name

1,2-dihydroxy-4-nitrobenzene

Substance Dose

100 µM

Measurement Parameter

% Inhibition

Unit

Quantitative value

Measurement pX

3.9

41/44

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Target, Subunit, Species Arylacetamide deacetylase [human]

39 of 42

Target Subunit Synonyms

aadac; arylacetamide deacetylase; dac

Target Uniprot ID

p22760

Compound RN

1281877

Compound name

4-Nitrophenyl acetate

Compound role

SUB

Target Mutant/Chimera Details

UDP-glucuronosyltransferase 1-8:Wild

Substance Action on Target

Inhibitor

Target Subunit Proteins

UDP-glucuronosyltransferase 1-8

Target Transfection

Transfected

Bioassay Category

In Vitro (Efficacy)

Substance RN

1867508View in Reaxys

Substance Name

1,2-dihydroxy-4-nitrobenzene

Substance Dose

20 μM

Measurement Parameter

% Inhibition

Unit

Quantitative value

Measurement pX

Target, Subunit, Species UDP-glucuronosyltransferase 1-8 Oda, Shingo; Fujiwara, Ryoichi; Kutsuno, Yuki; Fukami, Tatsuki; Itoh, Tomoo; Yokoi, Tsuyoshi; Nakajima, Miki; Drug Metabolism and Disposition; vol. 43; nb. 6; (2015); p. 812 - 818, View in Reaxys

40 of 42

Target Subunit Synonyms

a3 (udp-glucuronosyltransferase 1-8); gnt1 (udp-glucuronosyltransferase 1-8); lugp4; udpglucuronosyltransferase 1-10; udp-glucuronosyltransferase 1-7 (udp-glucuronosyltransferase 1-8); udp-glucuronosyltransferase 1-8; udp-glucuronosyltransferase 1-9; udp-glucuronosyltransferase 1-g; udp-glucuronosyltransferase 1-h; udp-glucuronosyltransferase 1-i; udp-glucuronosyltransferase 1-j; udp-glucuronosyltransferase 1a10; udp-glucuronosyltransferase 1a7; udp-glucuronosyltransferase 1a8; udp-glucuronosyltransferase 1a9; udpgt; udpgt 1-10; udpgt 1-7; udpgt 1-8; udpgt 1-9; ugt-1g; ugt-1h; ugt-1i; ugt-1j; ugt1 (udp-glucuronosyltransferase 1-8); ugt1*10; ugt1*7; ugt1*8; ugt1*9; ugt1-07; ugt1-08; ugt1-09; ugt1-10; ugt1.10; ugt1.7; ugt1.8; ugt1.9; ugt1a10 (udp-glucuronosyltransferase 1-8); ugt1a12; ugt1a7 (udp-glucuronosyltransferase 1-8); ugt1a8; ugt1a9; ugt1g; ugt1h; ugt1i; ugt1j; ugtp4

Compound RN

4890356; 78881

Compound role

SUB; COM

Target Mutant/Chimera Details

UDP-glucuronosyltransferase 1-8:Wild

Substance Action on Target

Inhibitor

Target Subunit Proteins

UDP-glucuronosyltransferase 1-8

Target Transfection

Transfected

Bioassay Category

In Vitro (Efficacy)

Substance RN

1867508View in Reaxys

Substance Name

1,2-dihydroxy-4-nitrobenzene

Substance Dose

20 μM

Measurement Parameter

% Inhibition

42/44

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Unit

Quantitative value

Measurement pX

5.2

41 of 42

Target Subunit Synonyms

Compound RN

4890356; 78881

Compound role

SUB; COM

Target Mutant/Chimera Details

UDP-glucuronosyltransferase 1-8:Wild

Substance Action on Target

Inhibitor

Target Subunit Proteins

UDP-glucuronosyltransferase 1-8

Target Transfection

Transfected

Bioassay Category

In Vitro (Efficacy)

Substance RN

1867508View in Reaxys

Substance Name

1,2-dihydroxy-4-nitrobenzene

Substance Dose

20 μM

Measurement Parameter

% Inhibition

Unit

Quantitative value

Measurement pX

42 of 42

Target Subunit Synonyms

Compound RN

4890356; 78881

Compound role

SUB; COM

Target Mutant/Chimera Details

Tau-383 [Human]:Wild

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Substance Action on Target

Inhibitor

Target Species (Bioactivity)

Human

Target Subunit Proteins

Tau-383 [Human]

Target Transfection

Transfected

Bioassay Category

In Vitro (Efficacy)

Biological Species/NCBI Escherichia coli ID Substance RN

1867508View in Reaxys

Substance Name

4-nitropyrocatechol

Substance Dose

1 μM

Measurement Parameter

% Inhibition

Qualitative value

Not active

Measurement pX

Target, Subunit, Species Tau-383 [Human] Patent; The Doshisha; National Center for Geriatrics and Gerontology; MIYASAKA, Tomohiro; SUGIMOTO, Hachiro; TOKIZANE, Rie; SHINZAKI, Yuki; OE, Yohei; OTA, Tetsuo; TAKASHIMA, Akihiko; SOEDA, Yoshiyuki; IHARA, Yasuo; INOUE, Yoshikazu; (31 pag.); EP2962687; (2016); (A1) English, View in Reaxys Target Subunit Synonyms

tau-383

Compound RN

3922452

Compound name

thioflavin T

Compound role

COM

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