Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5232EN3X2F
EPA CompTox DTXSID4029270

Structure

InChI Key RGVQNSFGUOIKFF-UHFFFAOYSA-N
Smiles CC(=O)OC1CC2CC1C1CC=CC21
InChI
InChI=1S/C12H16O2/c1-7(13)14-12-6-8-5-11(12)10-4-2-3-9(8)10/h2-3,8-12H,4-6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16O2
Molecular Weight 192.12
AlogP 2.15
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 5413-60-5
NORMAN SUSDAT
FDA SRS 5232EN3X2F
PubChem 110655
ChemSpider 99320.0