Keyword(s): Human Metabolites
Molecule Category Free-form
UNII TRJ2SXT894
EPA CompTox DTXSID3061188

Structure

InChI Key IGARGHRYKHJQSM-UHFFFAOYSA-N
Smiles C1CCC(CC1)c1ccccc1
InChI
InChI=1S/C12H16/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16
Molecular Weight 160.13
AlogP 3.73
Number of Rotational Bond 1.0
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 827-52-1
NORMAN SUSDAT
FDA SRS TRJ2SXT894
PubChem 13229
ChemSpider 12674.0