Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70240496

Structure

InChI Key IGGIVQUWQUIPLQ-UHFFFAOYSA-N
Smiles O=C(Cl)CCS(=O)(=O)CCC(=O)Cl
InChI
InChI=1/C6H8Cl2O4S/c7-5(9)1-3-13(11,12)4-2-6(8)10/h1-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8Cl2O4S
Molecular Weight 245.95
AlogP 0.71
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 68.28
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 94088-94-5
NORMAN SUSDAT
PubChem 44148872