Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7J57Y7C29U
EPA CompTox DTXSID70172521

Structure

InChI Key ZWFQLYWQCGUUNB-UHFFFAOYSA-N
Smiles Cn1c(=O)n(C)c2c1[nH]c(=O)[nH]c2=O
InChI
InChI=1S/C7H8N4O3/c1-10-3-4(11(2)7(10)14)8-6(13)9-5(3)12/h1-2H3,(H2,8,9,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H8N4O3
Molecular Weight 196.06
AlogP -0.92
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Polar Surface Area 93.17
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 19039-41-9
NORMAN SUSDAT
FDA SRS 7J57Y7C29U
PubChem 87909
ChemSpider 78267.0