Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Z2Y66JMI31
EPA CompTox DTXSID8060901

Structure

InChI Key IFXKXCLVKQVVDI-UHFFFAOYSA-N
Smiles Nc1c(cc(Cl)cc1)C(=O)O
InChI
InChI=1S/C7H6ClNO2/c8-4-1-2-6(9)5(3-4)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 635-21-2
NORMAN SUSDAT
FDA SRS Z2Y66JMI31
PubChem 12476
ChemSpider 11966.0