Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2066197

Structure

InChI Key YTXJRMFOPUQURY-UHFFFAOYSA-N
Smiles CN(C)S(=O)(=O)c1cc(Cl)c(N)c(Cl)c1
InChI
InChI=1S/C8H10Cl2N2O2S/c1-12(2)15(13,14)5-3-6(9)8(11)7(10)4-5/h3-4H,11H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10Cl2N2O2S1
Molecular Weight 267.98
AlogP 1.83
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 63.4
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 17418-80-3
NORMAN SUSDAT
PubChem 87108
ChemSpider 78575.0