Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90172144

Structure

InChI Key GFJDLRANNRSMCK-UHFFFAOYSA-N
Smiles Nc1n[nH]c(=O)[nH]c1=O
InChI
InChI=1S/C3H4N4O2/c4-1-2(8)5-3(9)7-6-1/h(H2,4,6)(H2,5,7,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C3H4N4O2
Molecular Weight 128.03
AlogP -1.14
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Polar Surface Area 105.15
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 18802-38-5
NORMAN SUSDAT
PubChem 87801
ChemSpider 79212.0