Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10163817

Structure

InChI Key WIORCHCZQJVXLD-UHFFFAOYSA-N
Smiles Cn1c(=O)[nH]c(=O)c(NC=O)c1N
InChI
InChI=1S/C6H8N4O3/c1-10-4(7)3(8-2-11)5(12)9-6(10)13/h2H,7H2,1H3,(H,8,11)(H,9,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8N4O3
Molecular Weight 184.06
AlogP -0.71
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 113.73
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 14785-95-6
NORMAN SUSDAT
PubChem 84646
ChemSpider 76250.0