Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 61HJ0I78X1
EPA CompTox DTXSID90203008

Structure

InChI Key KPQHRDFCWBWTBA-UHFFFAOYSA-N
Smiles CCCCNC(=N[N+](=O)[O-])N
InChI
InChI=1S/C5H12N4O2/c1-2-3-4-7-5(6)8-9(10)11/h2-4H2,1H3,(H3,6,7,8)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H12N4O2
Molecular Weight 160.1
AlogP 0.09
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 91.05
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 5458-83-3
NORMAN SUSDAT
FDA SRS 61HJ0I78X1
PubChem 145791
ChemSpider 128613.0