Keyword(s): Human Metabolites
Molecule Category Free-form
UNII A4DZM2SN5Y
EPA CompTox DTXSID8065795

Structure

InChI Key NKGKZWZGRMZCMO-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cc2c(OS(=O)(=O)C2)cc1
InChI
InChI=1S/C7H5NO5S/c9-8(10)6-1-2-7-5(3-6)4-14(11,12)13-7/h1-3H,4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5N1O5S1
Molecular Weight 214.99
AlogP 0.82
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 1.0
Polar Surface Area 86.51
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 14618-10-1
NORMAN SUSDAT
FDA SRS A4DZM2SN5Y
PubChem 84557
ChemSpider 76279.0