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Chemical structure of Denatonium Benzoate

GC30327

Denatonium Benzoate

Also listed as Denatonium benzoate (THS-839)

Denatonium benzoate (THS-839) (THS-839) is the most bitter chemical compound known,used as aversive agents (bitterants) to prevent inappropriate ingestion

ChemicalCAS3734-33-6MW446.58FormulaC28H34N2O3
CAS number
3734-33-6
Molecular weight
446.58
Formula
C28H34N2O3
Solubility
Water : 20 mg/mL (44·78 mM);DMSO : 20 mg/mL (44·78 mM)
InChIKey
VWTINHYPRWEBQY-UHFFFAOYSA-N
Catalogue number
GC30327
Brand
GLPBIO
Computed properties PubChem CID 19518 · TPSA 69.2 Ų · H-bond donors 1 · H-bond acceptors 3
TPSA
69.2 Ų
H-bond donors
1
H-bond acceptors
3
Rotatable bonds
7
Heavy atoms
33

SMILES CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C.C1=CC=C(C=C1)C(=O)[O-]

Computed descriptors from PubChem (CID 19518), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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