Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2QB4NND6NN
EPA CompTox DTXSID60179367

Structure

InChI Key VXZHQADIRFFCMJ-UHFFFAOYSA-N
Smiles OC(=O)c1cc2c([nH]1)cccc2Cl
InChI
InChI=1S/C9H6ClNO2/c10-6-2-1-3-7-5(6)4-8(11-7)9(12)13/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 24621-73-6
NORMAN SUSDAT
FDA SRS 2QB4NND6NN
PubChem 90561
ChemSpider 81768.0