Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 38N3YM4LAK
EPA CompTox DTXSID50239020

Structure

InChI Key TVCSSJHLVLMADJ-UHFFFAOYSA-N
Smiles CCOC(=O)CSCC(=O)OCC
InChI
InChI=1S/C8H14O4S/c1-3-11-7(9)5-13-6-8(10)12-4-2/h3-6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H14O4S1
Molecular Weight 206.06
AlogP 0.85
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 6.0
Polar Surface Area 52.6
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 925-47-3
NORMAN SUSDAT
FDA SRS 38N3YM4LAK
PubChem 70216
ChemSpider 63402.0