Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ASI2RQ5WEI
EPA CompTox DTXSID10180509

Structure

InChI Key KLYHSJRCIZOUHE-UHFFFAOYSA-N
Smiles CCCC#CCC
InChI
InChI=1S/C7H12/c1-3-5-7-6-4-2/h3-5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H12
Molecular Weight 96.09
AlogP 2.2
Number of Rotational Bond 1.0
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 2586-89-2
NORMAN SUSDAT
FDA SRS ASI2RQ5WEI
PubChem 75755
ChemSpider 68268.0