Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6066521

Structure

InChI Key MGBCNPZYUKYBIJ-UHFFFAOYSA-N
Smiles C=CC(=O)OCCSCCOC(=O)C=C
InChI
InChI=1S/C10H14O4S/c1-3-9(11)13-5-7-15-8-6-14-10(12)4-2/h3-4H,1-2,5-8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H14O4S1
Molecular Weight 230.06
AlogP 1.18
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 8.0
Polar Surface Area 52.6
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 19721-37-0
NORMAN SUSDAT
PubChem 88213
ChemSpider 79580.0