Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70968168

Structure

InChI Key CIGCHYLTWDTUCB-UHFFFAOYSA-N
Smiles S=C(OCC1(COCOC1)CC)SSC(=S)OCC2(COCOC2)CC
InChI
InChI=1/C16H26O6S4/c1-3-15(5-17-11-18-6-15)9-21-13(23)25-26-14(24)22-10-16(4-2)7-19-12-20-8-16/h3-12H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H26O6S4
Molecular Weight 442.06
AlogP 3.77
Hydrogen Bond Acceptor 10.0
Number of Rotational Bond 6.0
Polar Surface Area 55.38
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 53461-86-2
NORMAN SUSDAT
PubChem 104506