Keyword(s): Human Metabolites
Molecule Category Free-form
UNII VFD8T994MW
EPA CompTox DTXSID50186287

Structure

InChI Key MYHXSDYZVOKOAT-UHFFFAOYSA-N
Smiles Oc1c(C=O)cc(Cl)cc1C=O
InChI
InChI=1S/C8H5ClO3/c9-7-1-5(3-10)8(12)6(2-7)4-11/h1-4,12H

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H5Cl1O3
Molecular Weight 183.99
AlogP 1.67
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 54.37
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 32596-43-3
NORMAN SUSDAT
FDA SRS VFD8T994MW
PubChem 122912
ChemSpider 109561.0