Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ONY4E2E6U7
EPA CompTox DTXSID90195414

Structure

InChI Key HWLINJPYLXLANY-UHFFFAOYSA-N
Smiles CC(=O)OCCSCCOC(=O)C
InChI
InChI=1S/C8H14O4S/c1-7(9)11-3-5-13-6-4-12-8(2)10/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 4275-28-9
NORMAN SUSDAT
FDA SRS ONY4E2E6U7
PubChem 20270
ChemSpider 19096.0