Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0052386

Structure

InChI Key NOVRMYIRGSLBER-UHFFFAOYSA-N
Smiles CC(C)C(=O)OC1CC2CC1C3CC=CC23
InChI
InChI=1S/C14H20O2/c1-8(2)14(15)16-13-7-9-6-12(13)11-5-3-4-10(9)11/h3-4,8-13H,5-7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H20O2
Molecular Weight 220.15
AlogP 2.79
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 68039-39-4
NORMAN SUSDAT
PubChem 107068
ChemSpider 96344.0