Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10183338

Structure

InChI Key OIWCPLBCWJUCMR-UHFFFAOYSA-N
Smiles Nc1cc(ccc1Cl)S(=O)(=O)N
InChI
InChI=1S/C6H7ClN2O2S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H,8H2,(H2,9,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H7Cl1N2O2S1
Molecular Weight 205.99
AlogP 0.57
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 86.18
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 29092-34-0
NORMAN SUSDAT
PubChem 95794
ChemSpider 86473.0