Denatonium

Synonyms: Denatonium, "benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium".

Source: Denatonium is one of the bitterest substances known to man and therefore applied in numerous consumer products to prevent an accidental or intentional consumption.

Identifiers:

IUPAC Name: benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium
CAS Number: 47324-98-1
PubChem ID: 15488
InChiKey: ZFQMTVNLDNXRNQ-UHFFFAOYSA-O
Canonical SMILES: CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C

Structural Properties:

Molecular Formula: C₂₁H₂₉N₂O+
Molecular Weight: 325.5

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 1
Number of atoms different from hydrogen: 24

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2D structure (.sdf)
3D structure (.sdf)
3D structure (.mol2)
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3D structure (.pdbqt)

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Evidence Supporting This Chemical as an Emerging Contaminant

Hermes, N., Jewell, K., Wick, A., & Ternes, T. (2018). Quantification of more than 150 micropollutants including transformation products in aqueous samples by liquid chromatography-tandem mass spectrometry using scheduled multiple reaction monitoring. Journal of Chromatography A, 1531, 64?73.

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2D-structure

3D-structure