Keyword(s): Human Metabolites
Molecule Category Free-form
UNII G7CS89WV32
EPA CompTox DTXSID70239789

Structure

InChI Key GJCTZTYNZHADNP-UHFFFAOYSA-N
Smiles Clc1cc(OCC=C)c(cc1)C(=O)OCC=C
InChI
InChI=1S/C13H13ClO3/c1-3-7-16-12-9-10(14)5-6-11(12)13(15)17-8-4-2/h3-6,9H,1-2,7-8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H13Cl1O3
Molecular Weight 252.06
AlogP 3.25
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 35.53
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 93856-97-4
NORMAN SUSDAT
FDA SRS G7CS89WV32
PubChem 3022664
ChemSpider 2289118.0