Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3WN2T72W9V
EPA CompTox DTXSID40208503

Structure

InChI Key GPZIKPBHFMNTOH-UHFFFAOYSA-N
Smiles CCC(=O)c1ccc(CC(C)C)cc1
InChI
InChI=1S/C13H18O/c1-4-13(14)12-7-5-11(6-8-12)9-10(2)3/h5-8,10H,4,9H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H18O1
Molecular Weight 190.14
AlogP 3.48
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 59771-24-3
NORMAN SUSDAT
FDA SRS 3WN2T72W9V
PubChem 108834
ChemSpider 97872.0