Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70190583

Structure

InChI Key UYXDQUAGGZJICS-UHFFFAOYSA-N
Smiles ClC(=O)CC(c1ccccc1)c1ccccc1
InChI
InChI=1S/C15H13ClO/c16-15(17)11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H,11H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H13Cl1O1
Molecular Weight 244.07
AlogP 3.97
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 37089-77-3
NORMAN SUSDAT
PubChem 3015893
ChemSpider 165136.0