Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Z575D599N3
EPA CompTox DTXSID4063034

Structure

InChI Key MYRFNYCEQURXPT-UHFFFAOYSA-N
Smiles O=CN(CCC#N)CCC#N
InChI
InChI=1S/C7H9N3O/c8-3-1-5-10(7-11)6-2-4-9/h7H,1-2,5-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H9N3O1
Molecular Weight 151.07
AlogP 0.27
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 67.89
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 3445-84-9
NORMAN SUSDAT
FDA SRS Z575D599N3
PubChem 76983
ChemSpider 69430.0