Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 13HCS9N24R
EPA CompTox DTXSID40152592

Structure

InChI Key DHNIKYWYTSMDDA-UHFFFAOYSA-N
Smiles Cn1cnc2c1[nH]c(=O)[nH]c2=O
InChI
InChI=1S/C6H6N4O2/c1-10-2-7-3-4(10)8-6(12)9-5(3)11/h2H,1H3,(H2,8,9,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H6N4O2
Molecular Weight 166.05
AlogP -0.23
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Polar Surface Area 84.06
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 1198-33-0
NORMAN SUSDAT
FDA SRS 13HCS9N24R
PubChem 70975
ChemSpider 64136.0