Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3VR53CW8U7
EPA CompTox DTXSID60198755

Structure

InChI Key ACBQROXDOHKANW-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc(OC(=O)Oc2ccc(cc2)[N+](=O)[O-])cc1
InChI
InChI=1S/C13H8N2O7/c16-13(21-11-5-1-9(2-6-11)14(17)18)22-12-7-3-10(4-8-12)15(19)20/h1-8H

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H8N2O7
Molecular Weight 304.03
AlogP 3.08
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 4.0
Polar Surface Area 121.81
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 5070-13-3
NORMAN SUSDAT
FDA SRS 3VR53CW8U7
PubChem 78756
ChemSpider 71095.0