Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40886406

Structure

InChI Key KHPRKIZSQDCBGN-UHFFFAOYSA-N
Smiles O=C(OCCS)CCC(=O)OCCS
InChI
InChI=1/C8H14O4S2/c9-7(11-3-5-13)1-2-8(10)12-4-6-14/h13-14H,1-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H14O4S2
Molecular Weight 238.03
AlogP 0.71
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 52.6
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 60642-67-3
NORMAN SUSDAT
PubChem 108982