Keyword(s): Human Metabolites
Molecule Category Free-form
UNII UF1UOO2PHO
EPA CompTox DTXSID5044154

Structure

InChI Key BCGCCTGNWPKXJL-UHFFFAOYSA-N
Smiles N#CCCOCCC#N
InChI
InChI=1S/C6H8N2O/c7-3-1-5-9-6-2-4-8/h1-2,5-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8N2O1
Molecular Weight 124.06
AlogP 0.83
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 56.81
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 1656-48-0
NORMAN SUSDAT
FDA SRS UF1UOO2PHO
PubChem 15452
ChemSpider 14704.0