Keyword(s): Human Metabolites
Molecule Category Free-form
UNII QAA9FP5YND
EPA CompTox DTXSID7065889

Structure

InChI Key OSZKBWPMEPEYFU-UHFFFAOYSA-N
Smiles COC(=O)CCSSCCC(=O)OC
InChI
InChI=1S/C8H14O4S2/c1-11-7(9)3-5-13-14-6-4-8(10)12-2/h3-6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H14O4S2
Molecular Weight 238.03
AlogP 1.49
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 7.0
Polar Surface Area 52.6
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 15441-06-2
NORMAN SUSDAT
FDA SRS QAA9FP5YND
PubChem 84913
ChemSpider 76603.0