Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9GDQ3DDH57
EPA CompTox DTXSID80968997

Structure

InChI Key IFSGLNRHVHNLRK-UHFFFAOYSA-N
Smiles O=S(=O)(OCCCl)OCCCl
InChI
InChI=1/C4H8Cl2O4S/c5-1-3-9-11(7,8)10-4-2-6/h1-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H8Cl2O4S
Molecular Weight 221.95
AlogP 0.74
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 52.6
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 5411-48-3
NORMAN SUSDAT
FDA SRS 9GDQ3DDH57
PubChem 79428