Keyword(s): Human Metabolites
Molecule Category Free-form
UNII GPL8T5ZO3M
EPA CompTox DTXSID30223745

Structure

InChI Key LOSIULRWFAEMFL-UHFFFAOYSA-N
Smiles Nc1nc2c(c(=O)[nH]1)CC=N2
InChI
InChI=1S/C6H6N4O/c7-6-9-4-3(1-2-8-4)5(11)10-6/h2H,1H2,(H3,7,9,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H6N4O
Molecular Weight 150.05
AlogP -0.15
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Polar Surface Area 85.12
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 7355-55-7
NORMAN SUSDAT
FDA SRS GPL8T5ZO3M