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Chemical structure of Docusate-d34 sodium

GC70970

Docusate-d34 sodium

Also known as sodium 1,4-bis[1,1,2,3,3,4,4,5,5,6,6,6-dodecadeuterio-2-(1,1,2,2,2-pentadeuterioethyl)hexoxy]-1,4-dioxobutane-2-sulfonate

Docusate-d34 (sodium) is the deuterium labeled Docusate sodium

ChemicalCAS175736-89-7MW478.77FormulaC20H3D34NaO7S
CAS number
175736-89-7
Molecular weight
478.77
Formula
C20H3D34NaO7S
InChIKey
APSBXTVYXVQYAB-MTXGETQSSA-M
Catalogue number
GC70970
Brand
GLPBIO
Computed properties PubChem CID 71309678 · TPSA 118 Ų · H-bond donors 0 · H-bond acceptors 7
TPSA
118 Ų
H-bond donors
0
H-bond acceptors
7
Rotatable bonds
18
Heavy atoms
29

SMILES [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])(C([2H])([2H])C([2H])([2H])[2H])C([2H])([2H])OC(=O)CC(C(=O)OC([2H])([2H])C([2H])(C([2H])([2H])C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])S(=O)(=O)[O-].[Na+]

Computed descriptors from PubChem (CID 71309678), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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