Keyword(s): Human Metabolites
Molecule Category Free-form
UNII J2YFG68VCZ
EPA CompTox DTXSID7059806

Structure

InChI Key NKBASRXWGAGQDP-UHFFFAOYSA-N
Smiles OC(=O)c1cc(Cl)ccc1O
InChI
InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5Cl1O3
Molecular Weight 171.99
AlogP 1.74
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 57.53
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 321-14-2
NORMAN SUSDAT
FDA SRS J2YFG68VCZ
PubChem 9447
ChemSpider 9075.0