Keyword(s): Human Metabolites
Molecule Category Free-form
UNII LR2H69GV4P
EPA CompTox DTXSID10184426

Structure

InChI Key JLZXSFPSJJMRIX-UHFFFAOYSA-N
Smiles Cn1cncc1[N+](=O)[O-]
InChI
InChI=1S/C4H5N3O2/c1-6-3-5-2-4(6)7(8)9/h2-3H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H5N3O2
Molecular Weight 127.04
AlogP 0.33
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 60.96
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 3034-42-2
NORMAN SUSDAT
FDA SRS LR2H69GV4P
PubChem 18210
ChemSpider 16685.0