Keyword(s): Human Metabolites
Molecule Category Free-form
UNII B2Z85JBZ7P
EPA CompTox DTXSID9062227

Structure

InChI Key RAXJLPRGSRMIGR-UHFFFAOYSA-N
Smiles CS(=O)(=O)c1c(cc(Cl)cc1)[N+](=O)[O-]
InChI
InChI=1S/C7H6ClNO4S/c1-14(12,13)7-3-2-5(8)4-6(7)9(10)11/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6Cl1N1O4S1
Molecular Weight 234.97
AlogP 1.65
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 77.28
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 2163-97-5
NORMAN SUSDAT
FDA SRS B2Z85JBZ7P
PubChem 75104
ChemSpider 67655.0