Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0068282

Structure

InChI Key FBKUSAIWUANQNH-UHFFFAOYSA-N
Smiles OCCS(=O)(=O)CS(=O)(=O)CCO
InChI
InChI=1S/C5H12O6S2/c6-1-3-12(8,9)5-13(10,11)4-2-7/h6-7H,1-5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H12O6S2
Molecular Weight 232.01
AlogP -2.24
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 108.74
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 41123-69-7
NORMAN SUSDAT
PubChem 94515
ChemSpider 85291.0