Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8064989

Structure

InChI Key RUDUCNPHDIMQCY-UHFFFAOYSA-N
Smiles SCC(=O)OCC(COC(=O)CS)(COC(=O)CS)COC(=O)CS
InChI
InChI=1S/C13H20O8S4/c14-9(1-22)18-5-13(6-19-10(15)2-23,7-20-11(16)3-24)8-21-12(17)4-25/h22-25H,1-8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H20O8S4
Molecular Weight 432.0
AlogP -0.14
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 12.0
Polar Surface Area 105.2
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 10193-99-4
NORMAN SUSDAT
PubChem 82441
ChemSpider 74400.0