Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4WF3LNJ6Q5
EPA CompTox DTXSID50192747

Structure

InChI Key QGNLHMKIGMZKJX-UHFFFAOYSA-N
Smiles OC(=O)c1cc(Cl)c(O)cc1
InChI
InChI=1S/C7H5ClO3/c8-5-3-4(7(10)11)1-2-6(5)9/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 3964-58-7
NORMAN SUSDAT
FDA SRS 4WF3LNJ6Q5
PubChem 19860
ChemSpider 18708.0