Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Y77501141O
EPA CompTox DTXSID8021802

Structure

InChI Key WVIIMZNLDWSIRH-UHFFFAOYSA-N
Smiles C1CCC(CC1)C1CCCCC1
InChI
InChI=1S/C12H22/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11-12H,1-10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H22
Molecular Weight 166.17
AlogP 4.15
Number of Rotational Bond 1.0
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 92-51-3
NORMAN SUSDAT
FDA SRS Y77501141O
PubChem 7094
ChemSpider 6827.0