Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60884489

Structure

InChI Key NKNLSBYMGKTWDT-UHFFFAOYSA-N
Smiles O=C(OCC(CC)CCCC)CCSCCC(=O)OCC(CC)CCCC
InChI
InChI=1/C22H42O4S/c1-5-9-11-19(7-3)17-25-21(23)13-15-27-16-14-22(24)26-18-20(8-4)12-10-6-2/h19-20H,5-18H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H42O4S
Molecular Weight 402.28
AlogP 6.02
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 18.0
Polar Surface Area 52.6
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 10526-15-5
NORMAN SUSDAT
PubChem 112063