Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8E3D1A2BZP
EPA CompTox DTXSID8061476

Structure

InChI Key LTEQMZWBSYACLV-UHFFFAOYSA-N
Smiles CCCCCCc1ccccc1
InChI
InChI=1S/C12H18/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4,6,9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18
Molecular Weight 162.14
AlogP 3.81
Number of Rotational Bond 5.0
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 1077-16-3
NORMAN SUSDAT
FDA SRS 8E3D1A2BZP
PubChem 14109
ChemSpider 13487.0