Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3XP1CVU865
EPA CompTox DTXSID2041464

Structure

InChI Key SBAJRGRUGUQKAF-UHFFFAOYSA-N
Smiles N#CCCNCCC#N
InChI
InChI=1S/C6H9N3/c7-3-1-5-9-6-2-4-8/h9H,1-2,5-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H9N3
Molecular Weight 123.08
AlogP 0.4
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 59.61
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 111-94-4
NORMAN SUSDAT
FDA SRS 3XP1CVU865
PubChem 8149
ChemSpider 7857.0