Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80180536

Structure

InChI Key GRDMQWRBLJZFML-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc(OS(=O)Oc2ccc(cc2)[N+](=O)[O-])cc1
InChI
InChI=1S/C12H8N2O7S/c15-13(16)9-1-5-11(6-2-9)20-22(19)21-12-7-3-10(4-8-12)14(17)18/h1-8H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H8N2O7S1
Molecular Weight 324.01
AlogP 2.54
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 6.0
Polar Surface Area 121.81
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 25887-81-4
NORMAN SUSDAT
PubChem 97408
ChemSpider 87921.0