1-[1-(3,5-DICHLOROPHENYL)-1-METHYLETHYL]-4-METHYL-3-PHENYL-3-PYRROLIN-2-ONE

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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 WJIMMYOQYYMXRX-UHFFFAOYSA-N
Smiles CC1=C(C(=O)N(C1)C(C)(C)c2cc(Cl)cc(Cl)c2)c3ccccc3
InChI
InChI=1S/C20H19Cl2NO/c1-13-12-23(19(24)18(13)14-7-5-4-6-8-14)20(2,3)15-9-16(21)11-17(22)10-15/h4-11H,12H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H19Cl2NO
Molecular Weight 360.28
AlogP 5.37
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 3.0
Polar Surface Area 20.31
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 24.0
Assay Description Organism Bioactivity Reference
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 90.0 %
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 98.0 %
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 40.0 %
Herbicidal activity against Echinochloa oryzicola at 2.5 g a.i/a treated at 2.5 leaf stage measured after 3 weeks Echinochloa oryzicola 95.0 %
Herbicidal activity against Echinochloa oryzicola at 5.0 g a.i/a treated at 2.5 leaf stage measured after 3 weeks Echinochloa oryzicola 98.0 %
Herbicidal activity against Echinochloa oryzicola at 1 g a.i/a treated at 1.5 leaf stage measured after 3 weeks Echinochloa oryzicola 60.0 %
Herbicidal activity against Echinochloa oryzicola at 2.5 g a.i/a treated at 1.5 leaf stage measured after 3 weeks Echinochloa oryzicola 95.0 %
Herbicidal activity against Echinochloa oryzicola at 5.0 g a.i/a treated at 1.5 leaf stage measured after 3 weeks Echinochloa oryzicola 98.0 %
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 75.1 %
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 100.0 %
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 %
Herbicidal activity against 2.5-leaf stage of Echinochloa oryzicola assessed as growth inhibition at 2.5 g/a by greenhouse test in presence of fenitrothion Echinochloa oryzicola None
Herbicidal activity against 2.5-leaf stage of Echinochloa oryzicola assessed as growth inhibition at 2.5 g/a by greenhouse test in presence of triphenyl phosphate Echinochloa oryzicola None
Selectivity ratio of I50 for Oryza sativa to I50 for Echinochloa oryzicola by hydroponics test None 10.0
Toxicity in Oryza sativa (rice) assessed as shoot length after 7 days by hydroponics test Oryza sativa 115.0 nM
Herbicidal activity against Echinochloa oryzicola assessed as shoot length after 7 days by hydroponics test Echinochloa oryzicola 12.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL2269243
PubChem 15754263
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