Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60202886

Structure

InChI Key RUOMYSSJJNEDSR-UHFFFAOYSA-N
Smiles CCOC(=O)c1ccccc1SSc1c(cccc1)C(=O)OCC
InChI
InChI=1S/C18H18O4S2/c1-3-21-17(19)13-9-5-7-11-15(13)23-24-16-12-8-6-10-14(16)18(20)22-4-2/h5-12H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H18O4S2
Molecular Weight 362.06
AlogP 4.84
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 7.0
Polar Surface Area 52.6
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 54481-26-4
NORMAN SUSDAT
PubChem 6453012
ChemSpider 4955409.0