Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10225308

Structure

InChI Key UMVFZGUNLWQTHV-UHFFFAOYSA-N
Smiles Cc1c(C)cc(cc1)C(=O)CCCCl
InChI
InChI=1S/C12H15ClO/c1-9-5-6-11(8-10(9)2)12(14)4-3-7-13/h5-6,8H,3-4,7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H15Cl1O1
Molecular Weight 210.08
AlogP 3.51
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 74298-66-1
NORMAN SUSDAT
PubChem 98742
ChemSpider 89182.0