METHYL 1-[1-(3,5-DICHLOROPHENYL)-1-METHYLETHYL]-2,3-DIHYDRO-4-HYDROXYMETHYL-2-OXO-3-PHENYL-1H-PYRROLE-3-CARBOXYLATE

/static/temp/default.svg Search structure
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 JWHSEPOFVRPVLP-UHFFFAOYSA-N
Smiles COC(=O)C1(C(=CN(C1=O)C(C)(C)c2cc(Cl)cc(Cl)c2)CO)c3ccccc3
InChI
InChI=1S/C22H21Cl2NO4/c1-21(2,15-9-17(23)11-18(24)10-15)25-12-16(13-26)22(19(25)27,20(28)29-3)14-7-5-4-6-8-14/h4-12,26H,13H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H21Cl2NO4
Molecular Weight 434.31
AlogP 3.58
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 66.84
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 29.0
Assay Description Organism Bioactivity Reference
Phytotoxicity against two-leaf stage Oryza sativa cv. Nipponbare (rice) planted zero cm depth at 1 g a.i/a measured after 3 weeks Oryza sativa 0.0 %
Phytotoxicity against two-leaf stage Oryza sativa cv. Nipponbare (rice) planted zero cm depth at 2.5 g a.i/a measured after 3 weeks Oryza sativa 60.0 %
Phytotoxicity against two-leaf stage Oryza sativa cv. Nipponbare (rice) planted zero cm depth at 5.0 g a.i/a measured after 3 weeks Oryza sativa 65.0 %
Phytotoxicity against two-leaf stage Oryza sativa cv. Nipponbare (rice) planted 2 cm depth at 1 g a.i/a measured after 3 weeks Oryza sativa 0.0 %
Phytotoxicity against two-leaf stage Oryza sativa cv. Nipponbare (rice) planted 2 cm depth at 2.5 g a.i/a measured after 3 weeks Oryza sativa 0.0 %
Phytotoxicity against two-leaf stage Oryza sativa cv. Nipponbare (rice) planted 2 cm depth at 5.0 g a.i/a measured after 3 weeks Oryza sativa 0.0 %
Herbicidal activity against Echinochloa oryzicola at 1 g a.i/a treated at 2.5 leaf stage measured after 3 weeks Echinochloa oryzicola 30.0 %
Herbicidal activity against Echinochloa oryzicola at 2.5 g a.i/a treated at 2.5 leaf stage measured after 3 weeks Echinochloa oryzicola 75.0 %
Herbicidal activity against Echinochloa oryzicola at 5.0 g a.i/a treated at 2.5 leaf stage measured after 3 weeks Echinochloa oryzicola 99.0 %
Herbicidal activity against Echinochloa oryzicola at 1 g a.i/a treated at 1.5 leaf stage measured after 3 weeks Echinochloa oryzicola 97.0 %
Herbicidal activity against Echinochloa oryzicola at 2.5 g a.i/a treated at 1.5 leaf stage measured after 3 weeks Echinochloa oryzicola 99.0 %
Herbicidal activity against Echinochloa oryzicola at 5.0 g a.i/a treated at 1.5 leaf stage measured after 3 weeks Echinochloa oryzicola 99.0 %
Post-emergence herbicide activity against Schoenoplectiella juncoides under greenhouse condition at 1 g a.i/a treated at one-leaf stage measured after 3 weeks Schoenoplectiella juncoides 87.6 %
Post-emergence herbicide activity against Schoenoplectiella juncoides under greenhouse condition at 10 g a.i/a treated at one-leaf stage measured after 3 weeks Schoenoplectiella juncoides 87.6 %
Pre-emergence herbicide activity against Schoenoplectiella juncoides under greenhouse condition at 1 g a.i/a measured after 3 weeks Schoenoplectiella juncoides 87.6 %
Pre-emergence herbicide activity against Schoenoplectiella juncoides under greenhouse condition at 10 g a.i/a measured after 3 weeks Schoenoplectiella juncoides 100.0 %
Pre-emergence herbicide activity against Echinochloa oryzicola under greenhouse condition at 1 g a.i/a measured after 3 weeks Echinochloa oryzicola 100.0 %
Post-emergence herbicide activity against Echinochloa oryzicola under greenhouse condition at 1 g a.i/a treated at one-leaf stage measured after 3 weeks Echinochloa oryzicola 87.6 %
Post-emergence herbicide activity against Echinochloa oryzicola under greenhouse condition at 10 g a.i/a treated at one-leaf stage measured after 3 weeks Echinochloa oryzicola 100.0 %
Pre-emergence herbicide activity against Echinochloa oryzicola under greenhouse condition at 10 g a.i/a measured after 3 weeks Echinochloa oryzicola 100.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2269255
CONTENTS