Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70180909

Structure

InChI Key LWKJNIMGNUTZOO-UHFFFAOYSA-N
Smiles Oc1c(Cl)cc(Cl)cc1S(=O)(=O)[O-]
InChI
InChI=1S/C6H4Cl2O4S/c7-3-1-4(8)6(9)5(2-3)13(10,11)12/h1-2,9H,(H,10,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H4Cl2O4S1
Molecular Weight 241.92
AlogP 1.95
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 74.6
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 26281-43-6
NORMAN SUSDAT
PubChem 152819
ChemSpider 134693.0