Keyword(s): Human Metabolites
Molecule Category Free-form
UNII RE81DV5UPA
EPA CompTox DTXSID6066812

Structure

InChI Key RIYSFSQPHCAGLS-UHFFFAOYSA-N
Smiles Nc1c(cc(cc1C#N)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H4N4O4/c8-3-4-1-5(10(12)13)2-6(7(4)9)11(14)15/h1-2H,9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H4N4O4
Molecular Weight 208.02
AlogP 0.96
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 136.09
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 22603-53-8
NORMAN SUSDAT
FDA SRS RE81DV5UPA
PubChem 89765
ChemSpider 81023.0