Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70180904

Structure

InChI Key CHSXGZHOMKSJNB-UHFFFAOYSA-N
Smiles NC1=NC(=NC(=O)C1)N
InChI
InChI=1S/C4H6N4O/c5-2-1-3(9)8-4(6)7-2/h1H2,(H4,5,6,7,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H6N4O1
Molecular Weight 126.05
AlogP -0.15
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 4.0
Polar Surface Area 92.32
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 26279-64-1
NORMAN SUSDAT
PubChem 2723619
ChemSpider 2005821.0