Keyword(s): Human Metabolites
Molecule Category Free-form
UNII LHQ66WU6TT
EPA CompTox DTXSID90194129

Structure

InChI Key RIQXZINBEMXOOE-UHFFFAOYSA-N
Smiles CCCCOC(=O)CSCC(=O)OCCCC
InChI
InChI=1S/C12H22O4S/c1-3-5-7-15-11(13)9-17-10-12(14)16-8-6-4-2/h3-10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H22O4S1
Molecular Weight 262.12
AlogP 2.41
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 10.0
Polar Surface Area 52.6
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 4121-12-4
NORMAN SUSDAT
FDA SRS LHQ66WU6TT
PubChem 77768
ChemSpider 70165.0