Keyword(s): Human Metabolites
Molecule Category Free-form
UNII YCQ4UM7NR5
EPA CompTox DTXSID0061828

Structure

InChI Key AOOZVQGGMFGGEE-UHFFFAOYSA-N
Smiles ClC(=O)c1ccc(Oc2ccccc2)cc1
InChI
InChI=1S/C13H9ClO2/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H9Cl1O2
Molecular Weight 232.03
AlogP 3.86
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 1623-95-6
NORMAN SUSDAT
FDA SRS YCQ4UM7NR5
PubChem 74193
ChemSpider 66802.0