2,2-Dichloropropanoic acid [C3H4Cl2O2] by Asch

Query Query

Results

Date

1 substances in Reaxys

2018-03-20 13h:28m:32s (EST)

1. Query

HO Cl O

Search as: As drawn AND (IDE.XRN=1750149)

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Reaxys ID 1750149 View in Reaxys

HO O

1/1 CAS Registry Number: 75-99-0 Chemical Name: 2,2-Dichloropropionic acid Linear Structure Formula: CH3Cl2CCOOH Molecular Formula: C3H4Cl2O2 Molecular Weight: 142.97 Type of Substance: acyclic InChI Key: NDUPDOJHUQKPAG-UHFFFAOYSA-N Note:

Cl Cl

Substance Label (7) Label References 12

Guo, Lei; Zhang, Fengying; Hu, Weimin; Li, Lei; Jia, Yanxing; Chemical Communications; vol. 50; nb. 25; (2014); p. 3299 - 3302, View in Reaxys

Hu, Weimin; Qin, Hua; Cui, Yuxin; Jia, Yanxing; Chemistry - A European Journal; vol. 19; nb. 9; (2013); p. 3139 - 3147, View in Reaxys

Bellesia, Franco; De Buyck, Laurent; Ghelfi, Franco; Pagnoni, Ugo M.; Strazzolini, Paolo; Synthetic Communications; vol. 34; nb. 8; (2004); p. 1473 - 1481, View in Reaxys

Bellesia, Franco; De Buyck, Laurent; Ghelfi, Franco; Synlett; nb. 1; (2000); p. 146 - 148, View in Reaxys

DCPA

Anderson, Wayne B.; Board, Philip G.; Gargano, Bryan; Anders; Chemical Research in Toxicology; vol. 12; nb. 12; (1999); p. 1144 - 1149, View in Reaxys

22DCPA

Sinkkonen, Seija; Rantio, Tiina; Paasivirta, Jaakko; Alanko, Marjatta; Lahtiperae, Mirja; Chemosphere; vol. 37; nb. 13; (1998); p. 2653 - 2664, View in Reaxys

Reinhardt; Sacksteder; Cleland; Journal of the American Chemical Society; vol. 120; nb. 51; (1998); p. 13366 - 13369, View in Reaxys

Patent-Specific Data (2) Prophetic ComLocation in Patent References pound prophetic product

prophetic product

Patent; Eli Lilly and Company; US3932428; (1976); (A1) English, View in Reaxys; Patent; Eli Lilly and Company; US3961937; (1976); (A1) English, View in Reaxys; Patent; Bayer Aktiengesellschaft; US4898608; (1990); (A1) English, View in Reaxys; Patent; Lee County Mosquito Control District; US6346262; (2002); (B1) English, View in Reaxys; Patent; Eli Lilly and Company; US4054573; (1977); (A1) English, View in Reaxys Claim

Patent; McCormick; Charles L.; US4225693; (1980); (A1) English, View in Reaxys; Patent; Riverdale Chemical Company; US5266553; (1993); (A1) English, View in Reaxys

Druglikeness (1) 1 of 1

LogP

0.772

H Bond Donors

H Bond Acceptors

Rotatable Bonds

TPSA

37.3

Lipinski Number

Veber Number

Derivative (6) Comment (Derivative)

Derivative

By formation of compound with BF3-methanol

Richardson, Susan D.; Thruston Jr., Alfred D.; Caughran, Tashia V.; Chen, Paul H.; Collette, Timothy W.; Floyd, Terrance L.; Schenck, Kathleen M.; Lykins Jr., Benjamin W.; Sun, Guang-Ri; Majetich, George; Environmental Science and Technology; vol. 33; nb. 19; (1999); p. 3368 - 3377, View in Reaxys methyl 2,2-dichloropropionate

Natriumsalz

References

Young, Michael S.; Uden, Peter C.; Environmental Science & Technology; vol. 28; nb. 9; (1994); p. 1755 - 1758, View in Reaxys Pisarew et al.; J. Gen. Chem. USSR (Engl. Transl.); vol. 38; (1968); p. 1453,1406, View in Reaxys

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Na-Salz: Gaschrom., colorimetr., iodometr. Best.

Garratt; Analyst (Cambridge, United Kingdom); vol. 86; (1961); p. 367,368-373; Chem.Abstr.; nb. 27781; (1961), View in Reaxys

Verb. mit N,N-Dimethyl-N'-(4chlorphenyl)harnstoff: F: 45-50grad

Patent; Dow; US3095407; (1960); Chem.Abstr.; vol. 59; nb. 12713; (1963), View in Reaxys

sodium salt; Further Data see Handbook (Chemical Behaviour)

Troeger; Ewers; Journal fuer Praktische Chemie (Leipzig); vol. <2>58; (1898); p. 125, View in Reaxys

Boiling Point (10) Boiling Point [°C] Pressure (Boiling Point) [Torr]

References

210

760.051

Patent; TOAGOSEI CO., LTD.; EP1632478; (2006); (A1) English, View in Reaxys

80 - 81

Shevchenko,V.I. et al.; J. Gen. Chem. USSR (Engl. Transl.); vol. 37; (1967); p. 1358 1363,1284 - 1289, View in Reaxys; Seoud, Omar A. E.I.; Ruasse, Marie-Francoise; Possidonio, Shirley; Journal of Physical Organic Chemistry; vol. 14; nb. 8; (2001); p. 526 - 532, View in Reaxys

0.8

Coutrot, Philippe; Gadi, Abdelaziz El; Synthesis; nb. 2; (1984); p. 115 - 117, View in Reaxys

94 - 97

Khaskin,I.G. et al.; Sov. Prog. Chem. (Engl. Transl.); vol. 43; nb. 12; (1977); p. 1304 1307,73 - 76, View in Reaxys

185 - 189

748

Khaskin,I.G. et al.; Sov. Prog. Chem. (Engl. Transl.); vol. 43; nb. 12; (1977); p. 1304 1307,73 - 76, View in Reaxys

Patent; Tekkosha Co. Ltd; JP6817164; (1968); Chem.Abstr.; vol. 70; nb. 57165g; (1969), View in Reaxys

73 - 76

Kulikova,A.E. et al.; Zhurnal Organicheskoi Khimii; vol. 4; (1968); p. 1899 - 1904,1834 1838, View in Reaxys

108

Patent; BASF AG; DE1121039; (1962); Chem.Abstr.; vol. 56; nb. 14086d; (1962), View in Reaxys

90 - 92

v.Braun; Jostes; Muench; Justus Liebigs Annalen der Chemie; vol. 453; (1927); p. 134, View in Reaxys

185 - 190

Beckurts; Otto; Chemische Berichte; vol. 9; (1876); p. 1880; Chemische Berichte; vol. 10; (1877); p. 2039, View in Reaxys

Refractive Index (2) Refractive Index Wavelength (Refractive Index) [nm]

Temperature (Refractive Index) [°C]

References

1.4532

589

Khaskin,I.G. et al.; Sov. Prog. Chem. (Engl. Transl.); vol. 43; nb. 12; (1977); p. 1304 - 1307,73 - 76, View in Reaxys

1.455

589

Shevchenko,V.I. et al.; J. Gen. Chem. USSR (Engl. Transl.); vol. 37; (1967); p. 1358 - 1363,1284 - 1289, View in Reaxys

Density (4) 1 of 4

Density [g·cm-3]

1.389

Reference Temperature [°C]

Measurement Temperature [°C]

Khaskin,I.G. et al.; Sov. Prog. Chem. (Engl. Transl.); vol. 43; nb. 12; (1977); p. 1304 - 1307,73 - 76, View in Reaxys 2 of 4

Density [g·cm-3]

1.361

Reference Temperature [°C]

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Measurement Temperature [°C]

Kulikova,A.E. et al.; Zhurnal Organicheskoi Khimii; vol. 4; (1968); p. 1899 - 1904,1834 - 1838, View in Reaxys 3 of 4

Density [g·cm-3]

1.4159

Reference Temperature [°C]

Measurement Temperature [°C]

Shevchenko,V.I. et al.; J. Gen. Chem. USSR (Engl. Transl.); vol. 37; (1967); p. 1358 - 1363,1284 - 1289, View in Reaxys 4 of 4

Density [g·cm-3]

1.389

Reference Temperature [°C]

Measurement Temperature [°C]

22.8

v.Braun; Jostes; Muench; Justus Liebigs Annalen der Chemie; vol. 453; (1927); p. 134, View in Reaxys Association (MCS) (5) 1 of 5

Description (Association Enthalpy of association (MCS)) Solvent (Association (MCS))

CHCl3

Temperature (Association (MCS)) [°C]

Partner (Association (MCS))

1-methyl-1H-imidazole

Reinhardt; Sacksteder; Cleland; Journal of the American Chemical Society; vol. 120; nb. 51; (1998); p. 13366 13369, View in Reaxys 2 of 5

Description (Association Enthalpy of association (MCS)) Solvent (Association (MCS))

CHCl3

Temperature (Association (MCS)) [°C]

Partner (Association (MCS))

1-Butylimidazole

Reinhardt; Sacksteder; Cleland; Journal of the American Chemical Society; vol. 120; nb. 51; (1998); p. 13366 13369, View in Reaxys 3 of 5

Description (Association Enthalpy of association (MCS)) Solvent (Association (MCS))

CHCl3

Temperature (Association (MCS)) [°C]

Partner (Association (MCS))

1-tert-butylimidazole

Reinhardt; Sacksteder; Cleland; Journal of the American Chemical Society; vol. 120; nb. 51; (1998); p. 13366 13369, View in Reaxys 4 of 5

Description (Association Enthalpy of association (MCS)) Solvent (Association (MCS))

CHCl3

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Temperature (Association (MCS)) [°C]

Partner (Association (MCS))

n-Nonylamin

Reinhardt; Sacksteder; Cleland; Journal of the American Chemical Society; vol. 120; nb. 51; (1998); p. 13366 13369, View in Reaxys 5 of 5

Description (Association IR spectrum of the complex (MCS)) Solvent (Association (MCS))

CDCl3

Temperature (Association (MCS)) [°C]

Partner (Association (MCS))

1-methyl-1H-imidazole

Reinhardt; Sacksteder; Cleland; Journal of the American Chemical Society; vol. 120; nb. 51; (1998); p. 13366 13369, View in Reaxys Dissociation Exponent (5) 1 of 5

Dissociation Exponent (pK)

2.06

Temperature (Dissociation Exponent) [°C]

Solvent (Dissociation Exponent)

H2O

Type (Dissociation Exponent)

a1/apparent

Reinhardt; Sacksteder; Cleland; Journal of the American Chemical Society; vol. 120; nb. 51; (1998); p. 13366 13369, View in Reaxys 2 of 5

Comment (Dissociation Exponent)

(pk')pK-Werte in H2O/CH3CN

Moreau; Comptes Rendus des Seances de l'Academie des Sciences, Serie C: Sciences Chimiques; vol. 281; (1975); p. 283, View in Reaxys 3 of 5

Comment (Dissociation Exponent)

(pk')pK(a)

Melnik; Finnish Chemical Letters; (1974); p. 189,190, View in Reaxys 4 of 5

Comment (Dissociation Exponent)

(pk')pK(A) <absol. Methanol>

Moreau; Bulletin de la Societe Chimique de France; (1968); p. 31, View in Reaxys 5 of 5

Comment (Dissociation Exponent)

(pk')pK(A): 2.06

Moreau; Bulletin de la Societe Chimique de France; (1968); p. 31, View in Reaxys Further Information (3) Description (Fur- References ther Information) Further information

Pisarew et al.; J. Gen. Chem. USSR (Engl. Transl.); vol. 38; (1968); p. 1453,1406, View in Reaxys

Further information

Garratt; Analyst (Cambridge, United Kingdom); vol. 86; (1961); p. 367,368-373; Chem.Abstr.; nb. 27781; (1961), View in Reaxys

Further information

Patent; Dow; US3095407; (1960); Chem.Abstr.; vol. 59; nb. 12713; (1963), View in Reaxys

Other Thermochemical Data (1) Description (Oth- References er Thermochemical Data)

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Thermodynamic properties

Avedikian; Bulletin de la Societe Chimique de France; (1966); p. 2570,2574, View in Reaxys

Solubility (MCS) (1) 1 of 1

Saturation

in pure solvent

Pinsuwan, Sirirat; Myrdal, Paul B.; Lee, Yung-Chi; Yalkowsky, Samuel H.; Chemosphere; vol. 35; nb. 11; (1997); p. 2503 - 2513, View in Reaxys NMR Spectroscopy (4) 1 of 4

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

Solvents (NMR Spectro- [D3]acetonitrile scopy) Location

supporting information

Han, Lei; Xia, Ji-Bao; You, Lin; Chen, Chuo; Tetrahedron; vol. 73; nb. 26; (2017); p. 3696 - 3701, View in Reaxys 2 of 4

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

Solvents (NMR Spectro- CCl4 scopy) Coutrot, Philippe; Gadi, Abdelaziz El; Synthesis; nb. 2; (1984); p. 115 - 117, View in Reaxys; Martynov, A.V.; Mirskova, A. N.; Vitkovskii, V. Yu.; Voronkov, M. G.; Journal of Organic Chemistry USSR (English Translation); vol. 21; (1985); p. 631 - 634; Zhurnal Organicheskoi Khimii; vol. 21; nb. 4; (1985); p. 698 - 701, View in Reaxys 3 of 4

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

Rappe,C.; Andersson,K.; Acta Chemica Scandinavica (1947-1973); vol. 23; (1969); p. 2839 - 2847, View in Reaxys; Holterman, Herman A. J.; Engberts, Jan B. F. N.; Journal of Organic Chemistry; vol. 48; nb. 22; (1983); p. 4025 - 4030, View in Reaxys 4 of 4

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

Solvents (NMR Spectro- D2O scopy) Temperature (NMR Spectroscopy) [°C]

34.1

Dillon, K. B.; Harrison, M. R.; Rossotti, F. J. C.; Journal of Magnetic Resonance (1969-1992); vol. 39; nb. 3; (1980); p. 499 - 508, View in Reaxys IR Spectroscopy (3) 1 of 3

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

neat (no solvent)

Comment (IR Spectroscopy)

3600 - 1715 cm**(-1)

Martynov, A.V.; Mirskova, A. N.; Vitkovskii, V. Yu.; Voronkov, M. G.; Journal of Organic Chemistry USSR (English Translation); vol. 21; (1985); p. 631 - 634; Zhurnal Organicheskoi Khimii; vol. 21; nb. 4; (1985); p. 698 - 701, View in Reaxys 2 of 3

Description (IR Spectroscopy)

Bands

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Comment (IR Spectroscopy)

1740 - 1110 cm**(-1)

Jain, Rajesh K.; Lal, Krishan; Bhatnagar, Hari L.; Journal of the Indian Chemical Society; vol. 57; (1980); p. 620 623, View in Reaxys 3 of 3

Description (IR Spectroscopy)

Blanchard; Huelder; Journal of Agricultural and Food Chemistry; vol. 8; (1960); p. 124,125, View in Reaxys Ecotoxicology (2) 1 of 2

Effect (Ecotoxicology)

toxicity to aquatic invertebrates

Species or Test-System (Ecotoxicology)

Pseudosuccinea columella, snail

Concentration (Ecotoxicology)

0.1 - 10 mg/l

Method (Ecotoxicology)

in vivo; culture containers; artificial spring water; 10 snails/conc.; eggs laid and hatceh in title comp. solution; hatched snails left to mature and develop in exposure solution; deshelled; homogen.; free amino acids anal.

Results

dose-dependent increase in conc. of alanine and glycine at 1.0-10.0 mg/l and in serine and threonine conc. at dose of 10 mg/l; no effect on glutamic acid level

Tate; Jackson; Christian; Bulletin of Environmental Contamination and Toxicology; vol. 64; nb. 2; (2000); p. 258 262, View in Reaxys 2 of 2

Effect (Ecotoxicology)

enzyme; examination of

Species or Test-System (Ecotoxicology)

Pseudomonas putida AJ1/23 D-2-haloacid dehalogenase

Concentration (Ecotoxicology)

100 mmol/l

Exposure Period (Ecotoxicology)

2 - 8 min

Method (Ecotoxicology)

soluble and immobilised enzyme activity; immobilisation method: stable diazonium saltcontrolled pore glass (SDZS/CPG; covalent linkage); ion chromatograph (IC) assay; 30 deg C; pH 7.5; activity towards the title comp.

Further Details (Ecotoxi- one unit of D-2-chloropropionic acid dehalogenase activity (standard): amount of enzyme cology) that produced 1 μmol Cl(-) per minute from D,L-2-CPA Results

activity of soluble enzyme: 7 percent, immobilised enzyme: 0 percent (relative activity, 100 percent - activity with D,L-2-chloropropionic acid: 5.3 U/mg protein for soluble enzyme, 3.1 U/mg protein for immobilized enzyme)

Parker, Karen; Colby, John; Biodegradation; vol. 6; nb. 3; (1995); p. 191 - 202, View in Reaxys Exposure Assessment (4) Exposure Sources

References

presence in drink- treating East Fork ing water concen- Lake water in trate Ohio by coagulation followed by chlorination or ozonation/postchlorination, spiking with bromide and iodide and concentrating by reverse osmosis

Richardson, Susan D.; Thruston Jr., Alfred D.; Krasner, Stuart W.; Weinberg, Howard S.; Miltner, Richard J.; Schenck, Kathleen M.; Narotsky, Michael G.; McKague, A. Bruce; Simmons, Jane Ellen; Journal of Toxicology and Environmental Health - Part A: Current Issues; vol. 71; nb. 17; (2008); p. 1165 - 1186, View in Reaxys

drinking water; postchlorination effluent

Xie, Yuefeng; Water Research; vol. 35; nb. 6; (2001); p. 1599 - 1602, View in Reaxys

Hershey Water Treatment Plant owned Pennsylvania American Water Company

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formation in drinking water after ozonation-chlorination by ozonechlorine and/or ozone-chloramine

organic matter containing in the drinking water taken from Mississippi River near Jefferson Parish, LA, USA

presence in pine needles, August 1995

metal reclamation Sinkkonen, Seija; Rantio, Tiina; Paasivirta, Jaakko; Alanko, Marjatta; Lahtiperae, plant, southern Mirja; Chemosphere; vol. 37; nb. 13; (1998); p. 2653 - 2664, View in Reaxys Finland

Concentration in the Environment (1) 1 of 1

Species (Concentration in the Environment)

pine trees

Location

metal scrap plant surroundings, southern Finland

Contamination Concentration

0.1 - 2.5 ng/g wet wt

Method, Remarks (Concentration in the Environment)

in needles; from 10 areas; vicinity of metal scrap plant; August 1995; 40-3400 m from plant in dif. directions; from several trees; powdered; ultrasonic extraction; extractive derivatization; analysed as title comp. pentafluorobenzyl ester; GC-ECD

Sinkkonen, Seija; Rantio, Tiina; Paasivirta, Jaakko; Alanko, Marjatta; Lahtiperae, Mirja; Chemosphere; vol. 37; nb. 13; (1998); p. 2653 - 2664, View in Reaxys Oxygen Demand (1) 1 of 1

Type (Oxygen Demand)

COD/ThOD

Related to

Substance

Ratio BOD5/COD

0.94

Method, Remarks (Oxygen Demand)

ThOD: theoretical oxygen demand; COD determined according to Standard Methods (1976) using MilliQ water and potassium dichromate; ThOD is the stoichiometric amount of oxygen required to oxidize a compound to end product

Baker, James R.; Milke, Mark W.; Mihelcic, James R.; Water Research; vol. 33; nb. 2; (1999); p. 327 - 334, View in Reaxys Use (9) Laboratory Use and Handling

herbicide for the chemical weed control in the cropping of the medical plant Cal-

Use Pattern

References

herbicidal agent

Patent; Jones, Allen L.; US2008/153708; (2008); (A1) English, View in Reaxys

Herbicide

Patent; MONSANTO TECHNOLOGY LLC; WO2006/23560; (2006); (A2) English, View in Reaxys; Patent; Sinon Corporation; US2007/21304; (2007); (A1) English, View in Reaxys; Patent; Lee County Mosquito Control District; US6337078; (2002); (B1) English, View in Reaxys; Patent; Bayer CropScience AG; US2008/254991; (2008); (A1) English, View in Reaxys; Patent; Bayer CropScience AG; US2008/254992; (2008); (A1) English, View in Reaxys

Anionic polymerization inhibitor

Patent; TOAGOSEI CO., LTD.; EP1632478; (2006); (A1) English, View in Reaxys

Herbicide for sustained release tablets usefull for treatment of aqueous environments

Patent; Chew, Yiwen; Chew, Yi Xin; US2006/165745; (2006); (A1) English, View in Reaxys

Component of herbicidal mixture

Patent; BASF AKTIENGESELLSCHAFT; WO2004/80172; (2004); (A2) English, View in Reaxys

Control of floating and submersed aquatic weeds

Patent; Lee County Mosquito Control District; US6337078; (2002); (B1) English, View in Reaxys Pank, F.; Ennet, D.; Pharmazie; vol. 43; nb. 7; (1988); p. 503 - 506, View in Reaxys

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endula officinalis L. herbicide for the chemical weed control in the cropping of Papaver somniferum L.

Pank, F.; Buhr, Liselotte; Boehm, H.; Pharmazie; vol. 42; nb. 7; (1987); p. 467 - 470, View in Reaxys

herbicide, damage in cultures of peppermint (Mentha piperita L.)

Pank, F.; Eichholz, Erika; Ennet, D.; Zygmunt, Barbara; Pharmazie; vol. 41; nb. 1; (1986); p. 47 - 52, View in Reaxys

Medchem (28) 1 of 28

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

In Vitro (others)

Substance RN

1750149View in Reaxys

Substance Name

1451146

Qualitative Results

tolerant before emergence and highly phytotoxic after emergence herbicide (Melissa officinalis L., 8.5-12.8 kg/ha)

Measurement Parameter

Qualitative

Pank, F.; Eichholz, Erika; Ennet, D.; Zygmunt, Barbara; Pharmazie; vol. 42; nb. 3; (1987); p. 191 - 195, View in Reaxys 2 of 28

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

In Vitro (others)

Substance RN

1750149View in Reaxys

Substance Name

1451146

Qualitative Results

Highly toxic after the emergence for Achillea millefolium L. in established plants, 8.5 kg/ha.

Measurement Parameter

Qualitative

Pank, F.; Zygmunt, B.; Hauschild, J.; Pharmazie; vol. 38; nb. 11; (1983); p. 755 - 758, View in Reaxys 3 of 28

Substance Effect

Toxic

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

In Vitro (others)

Bioassay Details

Target : Pseudosuccinea columella, snailBioassay : in vivo; culture containers; artificial spring water; 10 snails/conc.; eggs laid and hatceh in title comp. solution; hatched snails left to mature and develop in exposure solution; deshelled; homogen.; free amino acids anal.

Substance RN

1750149View in Reaxys

Substance Name

1451146

Substance Dose

0.100000 mg/L

Qualitative Results

dose-dependent increase in conc. of alanine and glycine at 1.0-10.0 mg/l and in serine and threonine conc. at dose of 10 mg/l; no effect on glutamic acid level

Measurement Parameter

Qualitative

Tate; Jackson; Christian; Bulletin of Environmental Contamination and Toxicology; vol. 64; nb. 2; (2000); p. 258 262, View in Reaxys 4 of 28

Target Name

enzyme

Target Synonyms

catalytic; enzyme

Target, Subunit, Species enzyme

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Target Mutant/Chimera Details

enzyme:Wild

Target Transfection

Non Transfected

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

In Vitro (others)

Bioassay Details

Effect : |enzyme; examination of Bioassay : one unit of D-2-chloropropionic acid dehalogenase activity (standard): amount of enzyme that produced 1 μmol Cl(-) per minute from D,L-2-CPA soluble and immobilised enzyme activity; immobilisation method: stable diazonium salt-controlled pore glass (SDZS/CPG; covalent linkage); ion chromatograph (IC) assay; 30 deg C; pH 7.5; activity towards the title comp.

Substance RN

1750149View in Reaxys

Substance Name

1451146

Substance Dose

100 mM

Qualitative Results

Measurement Parameter

Qualitative

Parker, Karen; Colby, John; Biodegradation; vol. 6; nb. 3; (1995); p. 191 - 202, View in Reaxys 5 of 28

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

In Vitro (others)

Substance RN

1750149View in Reaxys

Substance Name

1451146

Qualitative Results

high phytotoxicity for Calendula officinalis L., 8.5 kg/ha prior to the emergence

Measurement Parameter

Qualitative

Pank, F.; Ennet, D.; Pharmazie; vol. 43; nb. 7; (1988); p. 503 - 506, View in Reaxys 6 of 28

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

In Vitro (others)

Bioassay Details

Effect : |biotransformation Target : glutathione transferase Zeta, purifiedBioassay : title comp. incubated with/without enzyme, with/without glutathione in phosphate buffer, pH 7.4, 37 deg C, 20 min; analysis by HPLC

Substance RN

1750149View in Reaxys

Substance Name

1451146

Substance Dose

0.500000 mM

Qualitative Results

enzyme activity: 244 nmol/min (mg protein)

Measurement Parameter

Qualitative

Tong, Zeen; Board, Philip G.; Anders; Chemical Research in Toxicology; vol. 11; nb. 11; (1998); p. 1332 - 1338, View in Reaxys 7 of 28

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

In Vitro (others)

Substance RN

1750149View in Reaxys

Substance Name

1451146

Qualitative Results

no effect on carboxylic acid-dependent PPi-ATP exchange catalysed by partially purified enzyme from Pinus radiata

Measurement Parameter

Qualitative

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Orchard; Anderson; Phytochemistry; vol. 41; nb. 6; (1996); p. 1465 - 1472, View in Reaxys 8 of 28

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

In Vitro (others)

Substance RN

1750149View in Reaxys

Substance Name

1451146

Qualitative Results

high phytotoxicity against Papaver somniferum L., application before and after emergence

Measurement Parameter

Qualitative

Pank, F.; Buhr, Liselotte; Boehm, H.; Pharmazie; vol. 42; nb. 7; (1987); p. 467 - 470, View in Reaxys 9 of 28

Target Name

enzyme

Target Synonyms

catalytic; enzyme

Target, Subunit, Species enzyme Target Mutant/Chimera Details

enzyme:Wild

Target Transfection

Non Transfected

Bioassay Category

In Vivo (Animal models)

Bioassay Name

In vivo Measurement

Bioassay Details

Effect : |enzyme; inhib. of Bioassay : inactivation of GSTZ (glutathione transferase zeta) in vivo in rats by title comp. studied; control: rats received 0.9 percent NaCl rats 200-225 g wt. (n=3) received title comp.; after 12 h rats killed; liver homogenized in buffer; cytosolic fraction prepd.; dialyzed overnight; assayed for GSTZ activity

Substance RN

1750149View in Reaxys

Substance Name

1451146

Substance Dose

0.300000 mmol/kg

Substance Route of Adm.

intraperitoneal administration

Qualitative Results

treatment of rats with title comp. reduced GSTZ activity after 12 h to 78 percent of control (diagram)

Measurement Parameter

Qualitative

Anderson, Wayne B.; Board, Philip G.; Gargano, Bryan; Anders; Chemical Research in Toxicology; vol. 12; nb. 12; (1999); p. 1144 - 1149, View in Reaxys 10 of 28

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

In Vitro (others)

Substance RN

1750149View in Reaxys

Substance Name

1451146

Qualitative Results

low toxic for Carum carvi L. in the 1st year of cultivation, 6.0 kg/ha after coming up of the caraway

Measurement Parameter

Qualitative

Pank, F.; Marlow, H.; Eichholz, E.; Ennet, D.; Zygmunt, B.; Pharmazie; vol. 39; nb. 12; (1984); p. 838 - 842, View in Reaxys 11 of 28

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

In Vitro (others)

Substance RN

1750149View in Reaxys

Substance Name

1451146

Qualitative Results

herbicidal activity on Thyme

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Measurement Parameter

Qualitative

Pank, F.; Eichholz, Erika; Ennet, D.; Pharmazie; vol. 37; nb. 11; (1982); p. 795 - 797, View in Reaxys 12 of 28

Bioassay Category

Toxicity/Safety Pharmacology

Bioassay Details

Lethal concentration of compound in fish (bluegills)

Biological Species/NCBI fish ID Substance RN

1750149View in Reaxys

Measurement Parameter

LC50

Unit

ppm

Measurement Object

Lethal concentration

Quantitative value

105

Measurement pX

3.13

, View in Reaxys 13 of 28

Bioassay Category

Toxicity/Safety Pharmacology

Bioassay Details

Lethal concentration of compound in fish

Biological Species/NCBI fish ID Substance RN

1750149View in Reaxys

Measurement Parameter

LC50

Unit

ppm

Measurement Object

Lethal concentration

Quantitative value

100

Measurement pX

3.16

, View in Reaxys 14 of 28

Bioassay Category

Metabolism/Transport

Bioassay Details

Half-life in the blood system of dogs was determined

Biological Species/NCBI dog ID Substance RN

1750149View in Reaxys

Measurement Parameter

t1/2 el

Unit

hour

Measurement Object

Half-life

Qualitative value

Quantitative value

, View in Reaxys 15 of 28

Bioassay Category

Toxicity/Safety Pharmacology

Bioassay Details

Lethal concentration of compound in Japanese quail

Biological Species/NCBI bird ID Substance RN

1750149View in Reaxys

Measurement Parameter

LC50

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Unit

ppm

Measurement Object

Lethal concentration

Quantitative value

5000

Measurement pX

1.46

, View in Reaxys 16 of 28

Bioassay Category

Toxicity/Safety Pharmacology

Bioassay Details

Lethal concentration of compound in mallards

Biological Species/NCBI duck ID Substance RN

1750149View in Reaxys

Measurement Parameter

LC50

Unit

ppm

Measurement Object

Lethal concentration

Quantitative value

5000

Measurement pX

1.46

, View in Reaxys 17 of 28

Bioassay Category

Toxicity/Safety Pharmacology

Bioassay Details

Acute oral lethal dose of compound in chicken

Biological Species/NCBI chicken ID Substance RN

1750149View in Reaxys

Substance Route of Adm.

oral administration

Measurement Parameter

LD50

Unit

g/kg

Measurement Object

Lethal dose

Quantitative value

5.66

, View in Reaxys 18 of 28

Bioassay Category

Toxicity/Safety Pharmacology

Bioassay Details

Lethal dose of compound in female rabbit upon oral administration

Biological Species/NCBI Leporidae ID Substance RN

1750149View in Reaxys

Substance Route of Adm.

oral administration

Measurement Parameter

LD50

Unit

mg/kg

Measurement Object

Lethal dose

Quantitative value

3860

, View in Reaxys 19 of 28

Bioassay Category

Toxicity/Safety Pharmacology

Bioassay Details

Lethal dose of compound in male rats upon oral administration

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Biological Species/NCBI Rattus norvegicus ID Substance RN

1750149View in Reaxys

Substance Route of Adm.

oral administration

Measurement Parameter

LD50

Unit

mg/kg

Measurement Object

Lethal dose

Quantitative value

9330

, View in Reaxys 20 of 28

Bioassay Category

Metabolism/Transport

Bioassay Details

Half-life of compound in human blood was determined

Biological Species/NCBI human ID Substance RN

1750149View in Reaxys

Qualitative Results

1.5 - 3.0

Measurement Parameter

t1/2 el

Unit

day

Measurement Object

Half-life

Qualitative value

Quantitative value

, View in Reaxys 21 of 28

Bioassay Category

Toxicity/Safety Pharmacology

Bioassay Details

Lethal concentration of compound in crustaceans

Substance RN

1750149View in Reaxys

Measurement Parameter

LC50

Unit

ppm

Measurement Object

Lethal concentration

Quantitative value

4800

Measurement pX

1.47

, View in Reaxys 22 of 28

Bioassay Category

Toxicity/Safety Pharmacology

Bioassay Details

Lethal concentration of compound in ring-necked pheasants

Biological Species/NCBI Phasianinae ID Substance RN

1750149View in Reaxys

Measurement Parameter

LC50

Unit

ppm

Measurement Object

Lethal concentration

Quantitative value

5000

Measurement pX

1.46

, View in Reaxys

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23 of 28

Bioassay Category

Toxicity/Safety Pharmacology

Bioassay Details

Insecticidal activity against Myzus persicae (green peach aphid) on Bell pepper upon application of compound measured by number of live aphids after 3 days in root uptake assay

Biological Species/NCBI Myzus persicae ID Substance RN

1750149View in Reaxys

Qualitative Results

Not determined

Measurement Parameter

Activity

Measurement Object

insecticidal activity

Qualitative value

Patent; Huang, Jim X.; Zhu, Yuanming; Rogers, Richard B.; Loso, Michael R.; Hill, Robert L.; Thomas, James D.; Meade, Thomas; Gifford, James M.; DeMark, Joseph J.; Nugent, Benjamin M.; US2008/108665; (2008); (A1) English, View in Reaxys 24 of 28

Target Name

Phenylalanine ammonia-lyase [Setaria viridis]

Target Synonyms

phenylalanine ammonia-lyase

Target, Subunit, Species Phenylalanine ammonia-lyase [Setaria viridis] Target Mutant/Chimera Details

Phenylalanine ammonia-lyase [Setaria viridis]:Wild

Target Species (Bioactivity)

Setaria viridis

Bioassay Category

In Vitro (Efficacy)

Bioassay Details

Effect of compound on Phenylalanine ammonia lyase activity in Setaria viridis (L.) Beauv. (green foxtail)

Biological Species/NCBI Setaria viridis ID

25 of 28

Substance RN

1750149View in Reaxys

Measurement Parameter

Activity

Unit

Measurement Object

Effect

Qualitative value

Quantitative value

-30

Target Name

Phenylalanine ammonia-lyase [Amaranthus retroflexus]

Target Synonyms

phenylalanine ammonia-lyase

Target, Subunit, Species Phenylalanine ammonia-lyase [Amaranthus retroflexus] Target Mutant/Chimera Details

Phenylalanine ammonia-lyase [Amaranthus retroflexus]:Wild

Target Species (Bioactivity)

Amaranthus retroflexus

Bioassay Category

In Vitro (Efficacy)

Bioassay Details

Effect of compound on Phenylalanine ammonia lyase in Amaranthus retroflexus L. (pigweed)

Biological Species/NCBI Amaranthus retroflexus ID Substance RN

1750149View in Reaxys

Measurement Parameter

Activity

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26 of 28

Unit

Measurement Object

Effect

Qualitative value

Quantitative value

-49

Bioassay Category

Toxicity/Safety Pharmacology

Bioassay Details

Mortality of one-year-old channel catfish (Ictalurus punctatus) upon exposure for 48 hr at 10 ppm compound concentration

Biological Species/NCBI fish ID Substance RN

1750149View in Reaxys

Measurement Parameter

Unit

Measurement Object

Total mortality

Quantitative value

McCorkle; Chambers; Yarbrough; Bulletin of Environmental Contamination and Toxicology; vol. 18; nb. 3; (1977); p. 267 - 270, View in Reaxys 27 of 28

Bioassay Category

Toxicity/Safety Pharmacology

Bioassay Details

Lethal dose of compound in rat upon topical administration

Biological Species/NCBI Rattus norvegicus ID Substance RN

1750149View in Reaxys

Substance Route of Adm.

topical administration

Measurement Parameter

LD50

Unit

mg/kg

Measurement Object

Lethal dose

Quantitative value

5000

Gaines; Linder; Fundamental and Applied Toxicology; vol. 7; nb. 2; (1986); p. 299 - 308, View in Reaxys 28 of 28

Target Name

ABC family transporter

Target Synonyms

abc family transporter

Target, Subunit, Species ABC family transporter Target Mutant/Chimera Details

ABC family transporter:Wild

Substance Action on Target

Inhibitor

Bioassay Category

In Vitro (Efficacy)

Bioassay Details

Inhibitory activity of the compound against ABC transporter (ATP-binding cassette) over expressed in Arabidopsis plant

Substance RN

1750149View in Reaxys

Measurement Parameter

Qualitative

Qualitative value

Not Published

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