BIS[O,O-BIS(2-ETHYLHEXYL) PHOSPHORODITHIOATO-S,S']DIOXODI-Μ-THIOXODIMOLYBDENUM

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Keyword(s): Food Contact Chemicals
Molecule Category Free-form
EPA CompTox DTXSID00893772

Structure

InChI Key QKZXHCZKLBSLJJ-UHFFFAOYSA-L
Smiles [S--].[S--].O=[Mo+3].O=[Mo+3].CCCCC(CC)COP([S-])(=S)OCC(CC)CCCC.CCCCC(CC)COP([S-])(=S)OCC(CC)CCCC
InChI
InChI=1S/2C16H35O2PS2.2Mo.2O.2S/c2*1-5-9-11-15(7-3)13-17-19(20,21)18-14-16(8-4)12-10-6-2;;;;;;/h2*15-16H,5-14H2,1-4H3,(H,20,21);;;;;;/q;;2*+3;;;2*-2/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H68Mo2O6P2S6
Molecular Weight 998.09
AlogP 12.2
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 28.0
Polar Surface Area 93.92
Heavy Atoms 48.0

Cross References

Resources Reference
CAS NUMBER 72030-25-2
NORMAN SUSDAT
CONTENTS