Keyword(s): Human Metabolites
Molecule Category Free-form
UNII DFL3UJ2GLW
EPA CompTox DTXSID20239274

Structure

InChI Key SVXNJCYYMRMXNM-UHFFFAOYSA-N
Smiles Nc1nc(=O)[nH]nc1
InChI
InChI=1S/C3H4N4O/c4-2-1-5-7-3(8)6-2/h1H,(H3,4,6,7,8)

Physicochemical Descriptors

Property Name Value
Molecular Formula C3H4N4O1
Molecular Weight 112.04
AlogP -0.84
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Polar Surface Area 84.92
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 931-85-1
NORMAN SUSDAT
FDA SRS DFL3UJ2GLW
PubChem 70265
ChemSpider 63450.0