Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40474589

Structure

InChI Key JDXBAJHRIRDYNV-UHFFFAOYSA-N
Smiles ClCCOc1ccc(cc1)C(=O)c1ccccc1
InChI
InChI=1S/C15H13ClO2/c16-10-11-18-14-8-6-13(7-9-14)15(17)12-4-2-1-3-5-12/h1-9H,10-11H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H13Cl1O2
Molecular Weight 260.06
AlogP 3.54
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 26.3
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 3439-73-4
NORMAN SUSDAT
PubChem 11953372
ChemSpider 10127680.0