Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Y3S6924IA6
EPA CompTox DTXSID9062431

Structure

InChI Key MBDUKNCPOPMRJQ-UHFFFAOYSA-N
Smiles Nc1cc(Cl)c(cc1)C(=O)O
InChI
InChI=1S/C7H6ClNO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,9H2,(H,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6Cl1N1O2
Molecular Weight 171.01
AlogP 1.62
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 63.32
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 2457-76-3
NORMAN SUSDAT
FDA SRS Y3S6924IA6
PubChem 17154
ChemSpider 16238.0