Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0069098

Structure

InChI Key WIPYZRZPNMUSER-UHFFFAOYSA-N
Smiles OC(=O)c1c(Cl)cc(O)cc1
InChI
InChI=1S/C7H5ClO3/c8-6-3-4(9)1-2-5(6)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 56363-84-9
NORMAN SUSDAT
PubChem 91821
ChemSpider 82917.0