Keyword(s): Human Metabolites
Molecule Category Free-form
UNII IJI0Q2V1Z6
EPA CompTox DTXSID6074338

Structure

InChI Key GZTNBKQTTZSQNS-UHFFFAOYSA-N
Smiles CCCC#CCCC
InChI
InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H14
Molecular Weight 110.11
AlogP 2.59
Number of Rotational Bond 2.0
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 1942-45-6
NORMAN SUSDAT
FDA SRS IJI0Q2V1Z6
PubChem 16029
ChemSpider 15221.0