Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4R7MS35GY2
EPA CompTox DTXSID40170998

Structure

InChI Key ZFQYTSCUGODUDB-UHFFFAOYSA-N
Smiles CCCN(CCC)CC#N
InChI
InChI=1S/C8H16N2/c1-3-6-10(7-4-2)8-5-9/h3-4,6-8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H16N2
Molecular Weight 140.13
AlogP 1.63
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 27.03
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 18071-35-7
NORMAN SUSDAT
FDA SRS 4R7MS35GY2
PubChem 87442
ChemSpider 78876.0