Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90169610

Structure

InChI Key RTAPDZBZLSXHQQ-UHFFFAOYSA-N
Smiles Cc1nc2c([nH]1)c(=O)[nH]c(=O)[nH]2
InChI
InChI=1S/C6H6N4O2/c1-2-7-3-4(8-2)9-6(12)10-5(3)11/h1H3,(H3,7,8,9,10,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H6N4O2
Molecular Weight 166.05
AlogP 0.07
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Polar Surface Area 94.92
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 17338-96-4
NORMAN SUSDAT
PubChem 87061
ChemSpider 78532.0