Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30447146

Structure

InChI Key GAYLOVDFGKQKCJ-UHFFFAOYSA-N
Smiles CN1COCN=C1N[N+]([O-])=O
InChI
InChI=1S/C4H8N4O3/c1-7-3-11-2-5-4(7)6-8(9)10/h2-3H2,1H3,(H,5,6)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H8N4O3
Molecular Weight 160.06
AlogP -1.0
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 80.0
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 153719-38-1
NORMAN SUSDAT
PubChem 10888198
ChemSpider 9063462.0