Keyword(s): Human Metabolites
Molecule Category Free-form
UNII WT9TU28HMY
EPA CompTox DTXSID70234057

Structure

InChI Key JTRYLXWWGAXJJN-UHFFFAOYSA-N
Smiles CC(C)COC(=O)CSCSCC(=O)OCC(C)C
InChI
InChI=1S/C13H24O4S2/c1-10(2)5-16-12(14)7-18-9-19-8-13(15)17-6-11(3)4/h10-11H,5-9H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H24O4S2
Molecular Weight 308.11
AlogP 2.81
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 10.0
Polar Surface Area 52.6
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 85005-67-0
NORMAN SUSDAT
FDA SRS WT9TU28HMY
PubChem 44146415
ChemSpider 21164500.0