Keyword(s): Human Metabolites
Molecule Category Free-form
UNII L227T3PW4H
EPA CompTox DTXSID00156753

Structure

InChI Key XRUHXAQEOJDPEG-UHFFFAOYSA-N
Smiles Oc1ccc(Cl)cc1C1CCCCC1
InChI
InChI=1S/C12H15ClO/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h6-9,14H,1-5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H15Cl1O1
Molecular Weight 210.08
AlogP 4.09
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 20.23
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 13081-17-9
NORMAN SUSDAT
FDA SRS L227T3PW4H
PubChem 83120
ChemSpider 74989.0