Keyword(s): Human Metabolites
Molecule Category Free-form
UNII AW1BNJ4N9O
EPA CompTox DTXSID1060972

Structure

InChI Key VCXUFKFNLUTDAX-UHFFFAOYSA-N
Smiles CCOC(=O)CCSCCC(=O)OCC
InChI
InChI=1S/C10H18O4S/c1-3-13-9(11)5-7-15-8-6-10(12)14-4-2/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 673-79-0
NORMAN SUSDAT
FDA SRS AW1BNJ4N9O
PubChem 69603
ChemSpider 62806.0