Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9068825

Structure

InChI Key PEPHICBDUBUZCC-UHFFFAOYSA-N
Smiles ClCCS(=O)(=O)COCS(=O)(=O)CCCl
InChI
InChI=1S/C6H12Cl2O5S2/c7-1-3-14(9,10)5-13-6-15(11,12)4-2-8/h1-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12Cl2O5S2
Molecular Weight 297.95
AlogP 0.23
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 8.0
Polar Surface Area 77.51
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 53061-10-2
NORMAN SUSDAT
PubChem 94556
ChemSpider 85328.0