Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 468YW0H2FA
EPA CompTox DTXSID8062781

Structure

InChI Key LVPZSMIBSMMLPI-UHFFFAOYSA-N
Smiles CCN(CC)CC#N
InChI
InChI=1S/C6H12N2/c1-3-8(4-2)6-5-7/h3-4,6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12N2
Molecular Weight 112.1
AlogP 0.85
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 27.03
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 3010-02-4
NORMAN SUSDAT
FDA SRS 468YW0H2FA
PubChem 44983
ChemSpider 21159751.0