Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0AHR6K1N73
EPA CompTox DTXSID0044151

Structure

InChI Key MPBZUKLDHPOCLS-UHFFFAOYSA-N
Smiles Nc1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O
InChI
InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H5N3O4
Molecular Weight 183.03
AlogP 1.09
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 112.3
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 618-87-1
NORMAN SUSDAT
FDA SRS 0AHR6K1N73
PubChem 12068
ChemSpider 11571.0