Keyword(s): Human Metabolites
Molecule Category Free-form
UNII M9YEG822FE
EPA CompTox DTXSID5063863

Structure

InChI Key RMWYWQJCJOEMTR-UHFFFAOYSA-N
Smiles CC(=O)Nc1c(O)c(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C8H7N3O6/c1-4(12)9-6-2-5(10(14)15)3-7(8(6)13)11(16)17/h2-3,13H,1H3,(H,9,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7N3O6
Molecular Weight 241.03
AlogP 1.82
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 139.1
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 5422-72-0
NORMAN SUSDAT
FDA SRS M9YEG822FE
PubChem 4192962
ChemSpider 3403516.0