Keyword(s): Human Metabolites
Molecule Category Free-form
UNII J604QC4098
EPA CompTox DTXSID10214757

Structure

InChI Key YSKUZVBSHIWEFK-UHFFFAOYSA-N
Smiles Nc1nc(=O)[nH]c(=O)[nH]1
InChI
InChI=1S/C3H4N4O2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C3H4N4O2
Molecular Weight 128.03
AlogP -1.3
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Polar Surface Area 105.88
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 645-93-2
NORMAN SUSDAT
FDA SRS J604QC4098
PubChem 12584
ChemSpider 12064.0