Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 43WPQ5QCE3
EPA CompTox DTXSID80883616

Structure

InChI Key QJTIRVUEVSKJTK-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1nc(=O)[nH][nH]1
InChI
InChI=1S/C2H2N4O3/c7-2-3-1(4-5-2)6(8)9/h(H2,3,4,5,7)

Physicochemical Descriptors

Property Name Value
Molecular Formula C2H2N4O3
Molecular Weight 130.01
AlogP -0.58
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 104.94
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 932-64-9
NORMAN SUSDAT
FDA SRS 43WPQ5QCE3
PubChem 3453883
ChemSpider 2696109.0