Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10913470

Structure

InChI Key BDLLOACFERESGW-UHFFFAOYSA-N
Smiles O=C(OC(C)C)CCCCCCCC(SCl)C(SCl)CCCCCCCC
InChI
InChI=1/C21H40Cl2O2S2/c1-4-5-6-7-9-12-15-19(26-22)20(27-23)16-13-10-8-11-14-17-21(24)25-18(2)3/h18-20H,4-17H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H40Cl2O2S2
Molecular Weight 458.18
AlogP 8.93
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 19.0
Polar Surface Area 26.3
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 98072-21-0
NORMAN SUSDAT
PubChem 3025066