Keyword(s): Human Metabolites
Molecule Category Free-form
UNII HTD29QGA4I
EPA CompTox DTXSID70157954

Structure

InChI Key YCBOPMITSGZJDX-UHFFFAOYSA-N
Smiles CCCC(CCC)C#N
InChI
InChI=1S/C8H15N/c1-3-5-8(7-9)6-4-2/h8H,3-6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H15N1
Molecular Weight 125.12
AlogP 2.73
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 23.79
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 13310-75-3
NORMAN SUSDAT
FDA SRS HTD29QGA4I
PubChem 83330
ChemSpider 75190.0