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Substance Name: Denatonium benzoate [USAN:INN:BAN]
RN: 3734-33-6
UNII: M5BA6GAF1O
InChIKey: VWTINHYPRWEBQY-UHFFFAOYSA-N

Note

  • Very bitter compound; induces uriticaria & asthma.

Molecular Formula

  • C21-H29-N2-O.C7-H5-O2

Molecular Weight

  • 446.5876
 
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Names and Synonyms

Results Name

  • Denatonium benzoate [USAN:INN:BAN]

Name of Substance

  • Benzenemethanaminium, N-(2-((2,6-dimethylphenyl)amino)-2-oxoethyl)-N,N-diethyl-, benzoate
  • Denatonium benzoate
  • Denatonium benzoate anhydrous
  • Denatonium benzoate [USAN:INN:BAN]
  • N-(2-((2,6-Dimethylphenyl)amino)-2-oxoethyl)-N,N-diethylbenzeneme- thanaminium benzoate

Synonyms

  • Anispray
  • Aversion
  • Benzenemethanaminium, N-(2-((2,6-dimethylphenyl)amino)-2-oxoethyl)-N,N-diethyl-, benzoate
  • Benzoate de denatonium
  • Benzoate de denatonium [INN-French]
  • Benzoato de denatonio
  • Benzoato de denatonio [INN-Spanish]
  • Benzyldiethyl((2,6-xylylcarbamoyl)methyl)ammonium benzoate
  • Bitrex
  • Caswell No. 083BB
  • Denatonii benzoas
  • Denatonii benzoas [INN-Latin]
  • Denatonium
  • Denatonium benzoate
  • EINECS 223-095-2
  • EPA Pesticide Chemical Code 009106
  • Gori
  • Lidocaine benzyl benzoate
  • NSC 157658
  • THS-839
  • UNII-M5BA6GAF1O
  • WIN 16568

Systematic Names

  • Ammonium, benzyldiethyl((2,6-xylylcarbamoyl)methyl)-, benzoate
  • Benzenemethanaminium, N-(2-((2,6-dimethylphenyl)amino)-2-oxoethyl)-N,N-diethyl-, benzoate
  • Benzenemethanaminium, N-(2-((2,6-dimethylphenyl)amino)-2-oxoethyl)-N,N-diethyl-, benzoate (1:1)
  • Denatonium benzoate

Superlist Names

  • ((2,6-Xylylcarbamoyl)methyl)diethyl benzyl ammonium benzoate
  • Denatonium benzoate

Registry Numbers

CAS Registry Number

  • 3734-33-6

FDA UNII

  • M5BA6GAF1O

System Generated Number

  • 0003734336

Molecular Formulas

Molecular Formula

  • C21-H29-N2-O.C7-H5-O2

Molecular Formula Fragments

  • C21-H29-N2-O
  • C7-H5-O2
  • COMPONENT

Structure Descriptors

InChI

1S/C21H28N2O.C7H6O2/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)

InChIKey

VWTINHYPRWEBQY-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 oral 508mg/kg (508mg/kg) BEHAVIORAL: TREMOR

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: ATAXIA
National Technical Information Service. Vol. PB81-139339,
rat LD50 oral 584mg/kg (584mg/kg) BEHAVIORAL: TREMOR

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: ATAXIA
National Technical Information Service. Vol. PB81-139339,

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 168 deg C   EXP
log P (octanol-water) 1.780 (none)   EST
Atmospheric OH Rate Constant 5.85E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.