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 PKCBQQXHFIDIIG-UHFFFAOYSA-N
Smiles Clc1ncc(C=O)s1
InChI
InChI=1S/C4H2ClNOS/c5-4-6-1-3(2-7)8-4/h1-2H

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H2ClNOS
Molecular Weight 147.58
AlogP 1.21
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 1.0
Polar Surface Area 58.2
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 8.0
Assay Description Organism Bioactivity Reference
Inhibition of xanthine oxidase None 630000.0 nM
Inhibition of Oryctolagus cuniculus (rabbit) AOX in liver cytosol Oryctolagus cuniculus 360000.0 nM
Inhibition of Agaricus bisporus (mushroom) tyrosinase Agaricus bisporus 64000.0 nM
Phytotoxicity against Vitis vinifera seedlings assessed as lesions at 50 to 100 ppm after 9 days Vitis vinifera None
Phytotoxicity against Zea mays (maize) seedlings assessed as lesions at 50 to 100 ppm after 9 days Zea mays None
Phytotoxicity against Gossypium hirsutum (cotton) seedlings assessed as lesions at 50 to 100 ppm after 9 days Gossypium hirsutum None

Cross References

Resources Reference
ChEMBL CHEMBL2228159
PubChem 1479765
SureChEMBL SCHEMBL360323
ZINC ZINC01392611