Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10884898

Structure

InChI Key KYWZILPIDASSGE-UHFFFAOYSA-N
Smiles CCCCC(CC)COC(=O)CSCC(=O)OCC(CC)CCCC
InChI
InChI=1S/C20H38O4S/c1-5-9-11-17(7-3)13-23-19(21)15-25-16-20(22)24-14-18(8-4)12-10-6-2/h17-18H,5-16H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H38O4S1
Molecular Weight 374.25
AlogP 5.24
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 16.0
Polar Surface Area 52.6
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 24293-43-4
NORMAN SUSDAT
PubChem 91160
ChemSpider 82313.0