Keyword(s): Human Metabolites
Molecule Category Free-form
UNII N78T3J8FGK
EPA CompTox DTXSID40148536

Structure

InChI Key RQPREKYEHBAOAR-UHFFFAOYSA-N
Smiles OC(=O)CNc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C8H7N3O6/c12-8(13)4-9-6-2-1-5(10(14)15)3-7(6)11(16)17/h1-3,9H,4H2,(H,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7N3O6
Molecular Weight 241.03
AlogP 1.0
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 135.61
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 1084-76-0
NORMAN SUSDAT
FDA SRS N78T3J8FGK
PubChem 14135
ChemSpider 13512.0