Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40183088

Structure

InChI Key NVKAHBFPKVINGE-UHFFFAOYSA-N
Smiles OC(=O)c1cc2c([nH]1)c(Cl)ccc2
InChI
InChI=1S/C9H6ClNO2/c10-6-3-1-2-5-4-7(9(12)13)11-8(5)6/h1-4,11H,(H,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H6Cl1N1O2
Molecular Weight 195.01
AlogP 2.52
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 53.09
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 28899-75-4
NORMAN SUSDAT
PubChem 120087
ChemSpider 107205.0