Keyword(s): Human Metabolites
Molecule Category Free-form
UNII IL00Z9WFM8
EPA CompTox DTXSID40160233

Structure

InChI Key PPAULTVPKLVLII-UHFFFAOYSA-N
Smiles Nc1c(N)ncnc1
InChI
InChI=1S/C4H6N4/c5-3-1-7-2-8-4(3)6/h1-2H,5H2,(H2,6,7,8)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H6N4
Molecular Weight 110.06
AlogP -0.53
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Polar Surface Area 78.55
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 13754-19-3
NORMAN SUSDAT
FDA SRS IL00Z9WFM8
PubChem 83703
ChemSpider 75525.0