Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA00000019
Common Name2,2,11,13,15,16-hexachloro-docosane-1,14-disulfate
Systematic Name2,2,11,13,15,16-hexachloro-docosane-1,14-disulfate
Synonyms-
Exact Mass
706.0296 (neutral)    Calculate m/z:
FormulaC22H40Cl6O8S2
CategoryFatty Acyls [FA]
Main ClassOther Fatty Acyls [FA00]
Sub Class-
PubChem CID56935792
InChIKeyPWBCODFOAWWVMF-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H40Cl6O8S2/c1-2-3-4-10-13-18(24)20(26)21(36-38(32,33)34)19(25)15-17(
23)12-9-7-5-6-8-11-14-22(27,28)16-35-37(29,30)31/h17-21H,2-16H2,1H3,(H,29,30,31)
(H,32,33,34)
SMILESC(C)CCCCC(Cl)C(Cl)C(OS(O)(=O)=O)C(Cl)CC(Cl)CCCCCCCCC(Cl)(Cl)COS(O)(=O)=O
MS Spectra-     
StatusActive
ReferencesNatural halogenated fatty acids: their analogues and derivatives
Valery M Dembitsky and Morris Srebnik
Progress in Lipid Research,41(4), 315-367 (2002)
Calculated physicochemical properties (?):
 Heavy Atoms38Rings0Aromatic Rings0Rotatable Bonds24
 van der Waals
Molecular Volume
587.76Topological Polar
Surface Area
127.20Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
8
 logP12.58Molar
Refractivity
160.61