Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5V2FN5AA3W
EPA CompTox DTXSID3052359

Structure

InChI Key JFTSYAALCNQOKO-UHFFFAOYSA-N
Smiles CCc1ccc(CC(C)(C)C=O)cc1
InChI
InChI=1S/C13H18O/c1-4-11-5-7-12(8-6-11)9-13(2,3)10-14/h5-8,10H,4,9H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H18O1
Molecular Weight 190.14
AlogP 3.02
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 67634-15-5
NORMAN SUSDAT
FDA SRS 5V2FN5AA3W
PubChem 105513
ChemSpider 95151.0