Keyword(s): Human Metabolites
Molecule Category Free-form
UNII KAV4DL6BPX
EPA CompTox DTXSID9070668

Structure

InChI Key SAZOOWOGQNYJLS-UHFFFAOYSA-N
Smiles OC(=O)c1cc(Cl)c(O)cc1O
InChI
InChI=1S/C7H5ClO4/c8-4-1-3(7(11)12)5(9)2-6(4)10/h1-2,9-10H,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5Cl1O4
Molecular Weight 187.99
AlogP 1.45
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 77.76
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 67828-44-8
NORMAN SUSDAT
FDA SRS KAV4DL6BPX
PubChem 105728
ChemSpider 95292.0