Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30211622

Structure

InChI Key OVIMMGOKMSTAHQ-UHFFFAOYSA-N
Smiles OC(C1CC1)(C1CC1)c1ccc(Cl)cc1
InChI
InChI=1S/C13H15ClO/c14-12-7-5-11(6-8-12)13(15,9-1-2-9)10-3-4-10/h5-10,15H,1-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H15Cl1O1
Molecular Weight 222.08
AlogP 3.35
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 20.23
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 62586-97-4
NORMAN SUSDAT
PubChem 44096
ChemSpider 40133.0