Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9068324

Structure

InChI Key OCKRQFFXSXLNBJ-UHFFFAOYSA-N
Smiles Nc1cc(Cl)c(cc1Cl)S(=O)(=O)NCCS(=O)(=O)O
InChI
InChI=1S/C8H10Cl2N2O5S2/c9-5-4-8(6(10)3-7(5)11)19(16,17)12-1-2-18(13,14)15/h3-4,12H,1-2,11H2,(H,13,14,15)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10Cl2N2O5S2
Molecular Weight 347.94
AlogP 0.74
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 126.56
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 41538-78-7
NORMAN SUSDAT
PubChem 170531
ChemSpider 149094.0