Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Z7TJ6XRL74
EPA CompTox DTXSID60198412

Structure

InChI Key UWLNIOIUTIBVPI-UHFFFAOYSA-N
Smiles COC(=O)CCCSCCCC(=O)OC
InChI
InChI=1S/C10H18O4S/c1-13-9(11)5-3-7-15-8-4-6-10(12)14-2/h3-8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H18O4S1
Molecular Weight 234.09
AlogP 1.63
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 50354-51-3
NORMAN SUSDAT
FDA SRS Z7TJ6XRL74
PubChem 6452199
ChemSpider 4954639.0