Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2D09XU76OG
EPA CompTox DTXSID701025812

Structure

InChI Key CYEZJYAMLNTSKN-VOTSOKGWSA-N
Smiles C(=CC(C)C)CCC
InChI
InChI=1/C8H16/c1-4-5-6-7-8(2)3/h6-8H,4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H16
Molecular Weight 112.13
AlogP 3.0
Number of Rotational Bond 3.0
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 692-96-6
NORMAN SUSDAT
FDA SRS 2D09XU76OG
PubChem 5357255