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Substance Name: Denatonium benzoate [USAN:INN:BAN:NF]
RN: 86398-53-0
UNII: 4YK5Z54AT2
InChIKey: YYMVPVZYUYQSJE-UHFFFAOYSA-N

Note

  • Very bitter compound; induces uriticaria & asthma.

Classification Codes

  • Pharmaceutic Aid (Alcohol Denaturant)
  • Pharmaceutic Aid (Flavor)

Molecular Formula

  • C28-H34-N2-O3.x-2H-O

Molecular Weight

  • 464.6024
 
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Names and Synonyms

Name of Substance

  • Denatonium benzoate hydrate
  • Denatonium benzoate [USAN:INN:BAN:NF]

Synonyms

  • Benzenemethanaminium, N-(2-((2,6-dimethylphenyl)amino)-2-oxoethyl)-N,N-diethyl-, benzoate, monohydrate
  • Benzyldiethyl((2,6-xylylcarbamoyl)methyl)ammonium benzoate monohydrate
  • Bitrex
  • Denatonium benzoate
  • Denatonium benzoate hydrate
  • NSC 157658
  • UNII-4YK5Z54AT2

Systematic Name

  • Benzenemethanaminium, N-(2-((2,6-dimethylphenyl)amino)-2-oxoethyl)-N,N-diethyl-, benzoate, monohydrate

Registry Numbers

CAS Registry Number

  • 86398-53-0

FDA UNII

  • 4YK5Z54AT2

System Generated Number

  • 0086398530

Molecular Formulas

Molecular Formula

  • C28-H34-N2-O3.x-2H-O

Molecular Formula Fragments

  • C28-H34-N2-O3
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C21H28N2O.C7H6O2.H2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4;8-7(9)6-4-2-1-3-5-6;/h7-14H,5-6,15-16H2,1-4H3;1-5H,(H,8,9);1H2

InChIKey

YYMVPVZYUYQSJE-UHFFFAOYSA-N

Smiles

CC[N+](CC)(Cc1ccccc1)CC(=O)Nc2c(cccc2C)C.c1ccc(cc1)C(=O)[O-].O