Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6MN5FSS85W
EPA CompTox DTXSID60234586

Structure

InChI Key AKVPERSFJZUJKD-UHFFFAOYSA-N
Smiles COC(=O)c1c(cc(Cl)cc1)S(=O)(=O)Cl
InChI
InChI=1S/C8H6Cl2O4S/c1-14-8(11)6-3-2-5(9)4-7(6)15(10,12)13/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6Cl2O4S1
Molecular Weight 267.94
AlogP 2.05
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 60.44
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 85392-01-4
NORMAN SUSDAT
FDA SRS 6MN5FSS85W
PubChem 3020661
ChemSpider 2287496.0