Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4F6ND79QPK
EPA CompTox DTXSID20234047

Structure

InChI Key CBKGNZGFDXQOEV-UHFFFAOYSA-N
Smiles COc1ccc(C(=O)c2ccc(Cl)cc2)c(O)c1
InChI
InChI=1S/C14H11ClO3/c1-18-11-6-7-12(13(16)8-11)14(17)9-2-4-10(15)5-3-9/h2-8,16H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H11Cl1O3
Molecular Weight 262.04
AlogP 3.29
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 46.53
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 85-28-9
NORMAN SUSDAT
FDA SRS 4F6ND79QPK
PubChem 66557
ChemSpider 59927.0