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 ZEGSBIFCNBIODJ-RUDMXATFSA-N
Smiles CC(C)CN(Cc1ccc(Cl)cc1)C(=O)\C=C\C(C)O
InChI
InChI=1S/C16H22ClNO2/c1-12(2)10-18(16(20)9-4-13(3)19)11-14-5-7-15(17)8-6-14/h4-9,12-13,19H,10-11H2,1-3H3/b9-4+

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H22ClNO2
Molecular Weight 295.8
AlogP 3.41
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 40.54
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 20.0
Assay Description Organism Bioactivity Reference
Light dependent herbicidal activity against Echinochloa oryzicola seedlings assessed as inhibition of seedlings growth at 10 ppm measured after 6 days post compound application under greenhouse conditions at 25 +/- 2 degC with day light Echinochloa oryzicola None
Herbicidal activity against Echinochloa oryzicola seedlings assessed as induction of seedlings damage measured after 3 weeks post compound application through paddy water Echinochloa oryzicola 5000.0 gAi/ha

Cross References

Resources Reference
ChEMBL CHEMBL2269207
PubChem 13101274