Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60179504

Structure

InChI Key KUEFXPHXHHANKS-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ncn[nH]1
InChI
InChI=1S/C2H2N4O2/c7-6(8)2-3-1-4-5-2/h1H,(H,3,4,5)

Physicochemical Descriptors

Property Name Value
Molecular Formula C2H2N4O2
Molecular Weight 114.02
AlogP -0.29
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 84.71
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 24807-55-4
NORMAN SUSDAT
PubChem 90614
ChemSpider 81815.0