UNII 7I5GI51211
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 LWXFCZXRFBUOOR-UHFFFAOYSA-N
Smiles OC(=O)c1ccc(Cl)cc1O
InChI
InChI=1S/C7H5ClO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5ClO3
Molecular Weight 172.57
AlogP 1.88
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 57.53
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 11.0
Assay Description Organism Bioactivity Reference
Inhibition of Oryctolagus cuniculus (rabbit) AOX in liver cytosol at IC50 concentration Oryctolagus cuniculus 6.0 %
Inhibition of xanthine oxidase at IC50 concentration None 0.0 %
Inhibition of Bos taurus (bovine) CAT in liver Bos taurus 1000000.0 nM
Inhibition of xanthine oxidase None 1000000.0 nM
Inhibition of Oryctolagus cuniculus (rabbit) AOX in liver cytosol Oryctolagus cuniculus 1000000.0 nM
Inhibition of Agaricus bisporus (mushroom) tyrosinase Agaricus bisporus 520000.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL2228307
FDA SRS 7I5GI51211
PubChem 78782
SureChEMBL SCHEMBL132175