3,6 DICHLOROMETHOXYBENZOIC ACID

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Synonyms
UNII SJG3M6RY6H
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key IWEDIXLBFLAXBO-UHFFFAOYSA-N
Smiles COc1c(Cl)ccc(Cl)c1C(=O)O
InChI
InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6Cl2O3
Molecular Weight 221.04
AlogP 2.77
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 46.53
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 13.0
Assay Description Organism Bioactivity Reference
Half life of the compound None 336.0 hr
Phytotoxicity in Solanum lycopersicum (tomato) plant in fumigated soil assessed as plant vigour at 1.14 kg/ha after 90 days (Rvb = 79 to 80%) Solanum lycopersicum 48.0 %
Phytotoxicity in Solanum lycopersicum (tomato) plant in fumigated soil assessed as plant vigour at 2.28 kg/ha after 90 days (Rvb = 79 to 80%) Solanum lycopersicum 29.0 %
Phytotoxicity in Solanum lycopersicum (tomato) plant in non-fumigated soil assessed as plant vigour at 1.14 kg/ha after 134 days (Rvb = 80%) Solanum lycopersicum 32.0 %
Phytotoxicity in Solanum lycopersicum (tomato) plant in non-fumigated soil assessed as plant vigour at 2.28 kg/ha after 134 days (Rvb = 80%) Solanum lycopersicum 5.0 %
Phytotoxicity in Solanum lycopersicum (tomato) plant in fumigated soil assessed as crop epinasty at 1.14 kg/ha after 90 days relative to untreated control Solanum lycopersicum 80.0 %
Phytotoxicity in Solanum lycopersicum (tomato) plant in fumigated soil assessed as crop epinasty at 2.28 kg/ha after 90 days relative to untreated control Solanum lycopersicum 86.0 %
Phytotoxicity in Solanum lycopersicum (tomato) plant in non-fumigated soil assessed as crop epinasty at 1.14 kg/ha after 134 days relative to untreated control Solanum lycopersicum 76.0 %
Phytotoxicity in Solanum lycopersicum (tomato) plant in non-fumigated soil assessed as crop epinasty at 2.28 kg/ha after 134 days relative to untreated control Solanum lycopersicum 98.0 %
Phytotoxicity in Solanum lycopersicum (tomato) plant in non-fumigated soil assessed as decrease in marketable fruit weight at 2.28 kg/ha after 159 days relative to untreated control Solanum lycopersicum None
Phytotoxicity in Solanum lycopersicum (tomato) plant in non-fumigated soil assessed as decrease in marketable fruit weight at 1.14 kg/ha after 159 days relative to untreated control Solanum lycopersicum 93.0 %
Phytotoxicity in Solanum lycopersicum (tomato) plant in fumigated soil assessed as decrease in marketable fruit weight at 1.14 kg/ha after 159 days relative to untreated control Solanum lycopersicum 99.0 %
Phytotoxicity in Solanum lycopersicum (tomato) plant in non-fumigated soil assessed as decrease in total fruit yield at 1.14 kg/ha after 174 days relative to untreated control Solanum lycopersicum 67.0 %
Phytotoxicity in Solanum lycopersicum (tomato) plant in non-fumigated soil assessed as decrease in total fruit yield at 2.28 kg/ha after 174 days relative to untreated control Solanum lycopersicum None
Phytotoxicity in Solanum lycopersicum (tomato) plant in non-fumigated soil assessed as plant vigour at 0.57 kg/ha after 77 days (Rvb = 73%) Solanum lycopersicum 15.0 %
Phytotoxicity in Solanum lycopersicum (tomato) plant in non-fumigated soil assessed as plant vigour at 1.14 kg/ha after 77 days (Rvb = 73%) Solanum lycopersicum 13.0 %
Phytotoxicity in Solanum lycopersicum (tomato) plant in non-fumigated soil assessed as plant vigour at 1.71 kg/ha after 77 days (Rvb = 73%) Solanum lycopersicum 8.0 %
Phytotoxicity in Solanum lycopersicum (tomato) plant in non-fumigated soil assessed as plant vigour at 0.57 kg/ha after 113 days (Rvb = 73%) Solanum lycopersicum 10.0 %
Phytotoxicity in Solanum lycopersicum (tomato) plant in non-fumigated soil assessed as plant vigour at 1.14 kg/ha after 113 days (Rvb = 73%) Solanum lycopersicum 0.0 %
Phytotoxicity in Solanum lycopersicum (tomato) plant in non-fumigated soil assessed as plant vigour at 1.71 kg/ha after 113 days (Rvb = 73%) Solanum lycopersicum 0.0 %
Phytotoxicity in Solanum lycopersicum (tomato) plant in non-fumigated soil assessed as crop epinasty at 0.57 kg/ha after 77 days relative to control Solanum lycopersicum 91.0 %
Phytotoxicity in Solanum lycopersicum (tomato) plant in non-fumigated soil assessed as crop epinasty at 1.14 kg/ha after 77 days relative to control Solanum lycopersicum 92.0 %
Phytotoxicity in Solanum lycopersicum (tomato) plant in non-fumigated soil assessed as crop epinasty at 1.71 kg/ha after 77 days relative to control Solanum lycopersicum 92.0 %
Phytotoxicity in Solanum lycopersicum (tomato) plant in non-fumigated soil assessed as crop epinasty at 0.57 kg/ha after 113 days relative to control Solanum lycopersicum 95.0 %
Phytotoxicity in Solanum lycopersicum (tomato) plant in non-fumigated soil assessed as crop epinasty at 1.14 kg/ha after 113 days relative to control Solanum lycopersicum 100.0 %
Phytotoxicity in Solanum lycopersicum (tomato) plant in non-fumigated soil assessed as crop epinasty at 1.71 kg/ha after 113 days relative to control Solanum lycopersicum 100.0 %
Phytotoxicity in Solanum lycopersicum (tomato) plant in fumigated soil assessed as decrease in marketable fruit yield at 0.57 kg/ha after 159 days relative to untreated control Solanum lycopersicum 92.0 %
Phytotoxicity in Solanum lycopersicum (tomato) plant in fumigated soil assessed as decrease in total fruit yield at 0.57 kg/ha after 159 days relative to untreated control Solanum lycopersicum 89.0 %
Phytotoxicity in Solanum lycopersicum (tomato) plant in fumigated soil assessed as decrease in total fruit yield at 1.14 kg/ha after 159 days relative to untreated control Solanum lycopersicum 100.0 %
Toxicity in Gossypium hirsutum (cotton) assessed as reduction of cotton stands at 600 g/ha treated 9 days prior to crop planting Gossypium hirsutum None
Half life of the compound under anaerobic condition None 1392.0 hr
Half life of the compound None 168.0 hr
Half life of the compound under aerobic condition None 744.0 hr
Toxicity in po dosed Rattus norvegicus (rat) Rattus norvegicus 6.95

Cross References

Resources Reference
ChEMBL CHEMBL476936
FDA SRS SJG3M6RY6H
PDB D3M
PubChem 3030
SureChEMBL SCHEMBL18336
CONTENTS