Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Y4SEF4NTW3
EPA CompTox DTXSID4059671

Structure

InChI Key HBTAOSGHCXUEKI-UHFFFAOYSA-N
Smiles CN(C)S(=O)(=O)c1cc(c(Cl)cc1)[N+](=O)[O-]
InChI
InChI=1S/C8H9ClN2O4S/c1-10(2)16(14,15)6-3-4-7(9)8(5-6)11(12)13/h3-5H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9Cl1N2O4S1
Molecular Weight 264.0
AlogP 1.5
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 80.52
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 137-47-3
NORMAN SUSDAT
FDA SRS Y4SEF4NTW3
PubChem 67300
ChemSpider 60632.0