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 YRKYRMGIQBXITH-FLFQWRMESA-N
Smiles CO\N=C(\c1ccc(Cl)cc1)/c2ccccc2COc3ccc(Cl)cc3
InChI
InChI=1S/C21H17Cl2NO2/c1-25-24-21(15-6-8-17(22)9-7-15)20-5-3-2-4-16(20)14-26-19-12-10-18(23)11-13-19/h2-13H,14H2,1H3/b24-21-

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H17Cl2NO2
Molecular Weight 386.27
AlogP 6.24
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 6.0
Polar Surface Area 30.82
Molecular species None
Aromatic Rings 3.0
Heavy Atoms 26.0
Assay Description Organism Bioactivity Reference
Acaricidal activity against Tetranychus urticae (two-spotted spider mite) in two-leaf stage of kidney bean leaf surface at 500 ppm after 6 hr relative to control Tetranychus urticae 0.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2270515
PubChem 76323301