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    Chemistry

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    Also known as: 3734-33-6, Bitrex, Lidocaine benzyl benzoate, Ths-839, Denatonium (benzoate), Aversion
    Molecular Formula
    C28H34N2O3
    Molecular Weight
    446.6  g/mol
    InChI Key
    VWTINHYPRWEBQY-UHFFFAOYSA-N
    FDA UNII
    M5BA6GAF1O
    Denatonium
    1 2D Structure

    Denatonium

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium;benzoate
    2.1.2 InChI
    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)
    2.1.3 InChI Key
    VWTINHYPRWEBQY-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C.C1=CC=C(C=C1)C(=O)[O-]
    2.2 Other Identifiers
    2.2.1 UNII
    M5BA6GAF1O
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Bitrex

    2. Denatonium

    3. Denatonium Chloride

    2.3.2 Depositor-Supplied Synonyms

    1. 3734-33-6

    2. Bitrex

    3. Lidocaine Benzyl Benzoate

    4. Ths-839

    5. Denatonium (benzoate)

    6. Aversion

    7. Denatonium Benzoate Anhydrous

    8. Benzoato De Denatonio

    9. Benzoate De Denatonium

    10. Lignocaine Benzyl Benzoate

    11. Win 16568

    12. Mfcd00031578

    13. M5ba6gaf1o

    14. Nsc-157658

    15. Ecx-95by

    16. Benzyldiethyl((2,6-xylylcarbamoyl)methyl)ammonium Benzoate

    17. 3734-33-6 (benzoate)

    18. Nsc 157658

    19. Win-16568

    20. Benzenemethanaminium, N-(2-((2,6-dimethylphenyl)amino)-2-oxoethyl)-n,n-diethyl-, Benzoate

    21. Benzyldiethyl[(2,6-xylylcarbamoyl)methyl]ammonium Benzoate

    22. Ncgc00017043-02

    23. Anispray

    24. Cas-3734-33-6

    25. Gori

    26. Benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium;benzoate

    27. Dsstox_cid_14376

    28. Dsstox_rid_79149

    29. Dsstox_gsid_34376

    30. Caswell No. 083bb

    31. Denatonii Benzoas

    32. N-benzyl-2-((2,6-dimethylphenyl)amino)-n,n-diethyl-2-oxoethan-1-aminium Benzoate

    33. Benzenemethanaminium, N-(2-((2,6-dimethylphenyl)amino)-2-oxoethyl)-n,n-diethyl-, Benzoate (1:1)

    34. Denatonii Benzoas [inn-latin]

    35. Einecs 223-095-2

    36. Unii-m5ba6gaf1o

    37. Benzoate De Denatonium [inn-french]

    38. Benzoato De Denatonio [inn-spanish]

    39. Denatonium Benzoate [usan:inn:ban]

    40. Epa Pesticide Chemical Code 009106

    41. N-benzyl-2-((2,6-dimethylphenyl)amino)-n,n-diethyl-2-oxoethanaminium Benzoate

    42. Benzoato Di Denatonio

    43. Denatonium Benzoate,99%

    44. Schembl49511

    45. Mls002154073

    46. Denatonium Benzoate, >=98%

    47. Benzyldiethyl(2,6-xylylcarbamoylmethyl)ammonium Benzoate

    48. Chembl1371493

    49. Denatonium Benzoate [mi]

    50. Denatonium Benzoate 25% In Eg

    51. Dtxsid8034376

    52. Denatonium Benzoate [inn]

    53. ((2,6-xylylcarbamoyl)methyl)diethyl Benzyl Ammonium Benzoate

    54. Denatonium Benzoate [inci]

    55. Hms1571a03

    56. Hms2093l12

    57. Hms2098a03

    58. Hms2233o05

    59. Hms3373c04

    60. Hms3715a03

    61. Pharmakon1600-01505987

    62. Ammonium, Benzyldiethyl((2,6-xylylcarbamoyl)methyl)-, Benzoate

    63. Hy-b1146

    64. Tox21_110754

    65. Tox21_301587

    66. Denatonium Benzoate [who-dd]

    67. Nsc157658

    68. Nsc759299

    69. Akos015888129

    70. Benzyl-[2-(2,6-dimethylanilino)-2-oxo-ethyl]-diethyl-ammonium Benzoate

    71. N,n-diethyl-n-[(2,6-dimethylphenylcarbamoyl)methyl]benzylammonium Benzoate

    72. Tox21_110754_1

    73. Ccg-213592

    74. Cs-4750

    75. Nsc-759299

    76. Denatonium Benzoate, Analytical Standard

    77. N-(2-((2,6-dimethylphenyl)amino)-2-oxoethyl)-n,n-diethylbenzeneme- Thanaminium Benzoate

    78. Ncgc00017043-01

    79. Ncgc00091886-04

    80. Ncgc00164432-01

    81. Ncgc00255373-01

    82. Ac-14888

    83. As-15511

    84. Smr001233385

    85. Sy075333

    86. Db-049095

    87. Ammonium,6-xylylcarbamoyl)methyl]-, Benzoate

    88. D2124

    89. Ft-0622841

    90. F16467

    91. A823606

    92. Q414815

    93. W-106547

    94. Denatonium Benzoate, Certified Reference Material, Tracecert(r)

    95. Benzyldiethyl[(2,6-dimethylphenylcarbamoyl)methyl]ammonium Benzoate

    96. Benzyl-[(2,6-dimethylphenyl)carbamoylmethyl]-diethyl-azanium Benzoate

    97. Benzyl-[(2,6-dimethylphenylcarbamoyl)-methyl]diethylammonium Benzoate

    98. Benzyl-[(2,6-dimethylphenylcarbamoyl)methyl]-diethylammonium Benzoate

    99. Denatonium Benzoate, United States Pharmacopeia (usp) Reference Standard

    100. Benzenemethanaminium,6-dimethylphenyl)amino]-2-oxoethyl]-n,n-diethyl-, Benzoate

    101. Benzenemethanaminium,n-[2-[(2,6-dimethylphenyl)amino]-2-oxoethyl]-n,n-diethyl-, Benzoate

    102. N-benzyl-2-(2,6-dimethylphenylamino)-n,n-diethyl-2-oxoethanaminium Benzoate

    103. N-(2-((2,6-dimethylphenyl)amino)-2-oxoethyl)-n,n-diethylbenzenemethanaminium Benzoate

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 446.6 g/mol
    Molecular Formula C28H34N2O3
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count7
    Exact Mass446.25694295 g/mol
    Monoisotopic Mass446.25694295 g/mol
    Topological Polar Surface Area69.2 Ų
    Heavy Atom Count33
    Formal Charge0
    Complexity473
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Aversive Agents

    Chemicals added to pharmacologic preparations, poisonous household goods, and other chemicals to discourage their abuse or consumption. (See all compounds classified as Aversive Agents.)

    API Reference Price

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    04-Jan-2021
    25-Oct-2024
    KGS
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