Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4QGO9S8DSC
EPA CompTox DTXSID0027561

Structure

InChI Key MYWWWNVEZBAKHR-UHFFFAOYSA-N
Smiles COC(=O)CCSCCC(=O)OC
InChI
InChI=1S/C8H14O4S/c1-11-7(9)3-5-13-6-4-8(10)12-2/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 4131-74-2
NORMAN SUSDAT
FDA SRS 4QGO9S8DSC
PubChem 77781
ChemSpider 70178.0