Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40951946

Structure

InChI Key LXMDAGYXJGGKTH-UHFFFAOYSA-N
Smiles O=S1(=O)CCC(OC2CCS(=O)(=O)C2)C1
InChI
InChI=1/C8H14O5S2/c9-14(10)3-1-7(5-14)13-8-2-4-15(11,12)6-8/h7-8H,1-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H14O5S2
Molecular Weight 254.03
AlogP -0.62
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 2.0
Polar Surface Area 77.51
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 29422-01-3
NORMAN SUSDAT
PubChem 95279