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 KHPAGGHFIDLUMB-UHFFFAOYSA-N
Smiles Clc1ncccc1C=O
InChI
InChI=1S/C6H4ClNO/c7-6-5(4-9)2-1-3-8-6/h1-4H

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H4ClNO
Molecular Weight 141.56
AlogP 1.31
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 1.0
Polar Surface Area 29.96
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 9.0
Assay Description Organism Bioactivity Reference
Inhibition of Agaricus bisporus (mushroom) tyrosinase at IC50 concentration Agaricus bisporus 26.0 %
Inhibition of xanthine oxidase None 147000.0 nM
Inhibition of Oryctolagus cuniculus (rabbit) AOX in liver cytosol Oryctolagus cuniculus 350000.0 nM
Inhibition of Agaricus bisporus (mushroom) tyrosinase Agaricus bisporus 1000000.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL2228156
PubChem 737607
SureChEMBL SCHEMBL715765
ZINC ZINC00168332