UNII 99V0U0120A
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 UAWMVMPAYRWUFX-UHFFFAOYSA-N
Smiles OC(=O)c1ccc(Cl)nc1
InChI
InChI=1S/C6H4ClNO2/c7-5-2-1-4(3-8-5)6(9)10/h1-3H,(H,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H4ClNO2
Molecular Weight 157.55
AlogP 1.18
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 50.19
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 10.0
Assay Description Organism Bioactivity Reference
Inhibition of Oryctolagus cuniculus (rabbit) AOX in liver cytosol at IC50 concentration Oryctolagus cuniculus 3.0 %
Inhibition of xanthine oxidase at IC50 concentration None 0.0 %
Inhibition of Agaricus bisporus (mushroom) tyrosinase at IC50 concentration Agaricus bisporus 46.0 %
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 1000000.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL1723657
FDA SRS 99V0U0120A
PubChem 79222
SureChEMBL SCHEMBL104580