Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 62DQ568XMD
EPA CompTox DTXSID70183197

Structure

InChI Key IJVPILVRNBBRSO-UHFFFAOYSA-N
Smiles NNC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H6N4O5/c8-9-7(12)4-1-5(10(13)14)3-6(2-4)11(15)16/h1-3H,8H2,(H,9,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6N4O5
Molecular Weight 226.03
AlogP 0.68
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 144.89
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 2900-63-2
NORMAN SUSDAT
FDA SRS 62DQ568XMD
PubChem 3329932
ChemSpider 2577100.0