Compound: DENATONIUM BENZOATE
SMILES: O=C([O-])c1ccccc1.O=C(Nc1c(cccc1C)C)C[N+](Cc2ccccc2)(CC)CC
InChIKey: VWTINHYPRWEBQY-UHFFFAOYSA-N
Synonyms: DENATONIUM BENZOATE, 3734-33-6, Bitrex, Lidocaine benzyl benzoate, Aversion, THS-839, Anispray, Gori, Benzoato de denatonio, Benzoate de denatonium, Denatonium benzoate anhydrous, Denatonii benzoas, WIN 16568, Lignocaine benzyl benzoate, M5BA6GAF1O, DTXSID8034376, Benzyldiethyl((2,6-xylylcarbamoyl)methyl)ammonium benzoate, NSC-157658, ECX-95BY, DTXCID6014376, NSC157658, WIN-16568, Benzyldiethyl[(2,6-xylylcarbamoyl)methyl]ammonium benzoate, RefChem:131793, 223-095-2, 4YK5Z54AT2, Denatonium benzoate monohydrate, Lidocaine benzyl benzoate hydrate, Denatonium (benzoate), N-Benzyl-2-((2,6-dimethylphenyl)amino)-N,N-diethyl-2-oxoethanaminium benzoate, Benzenemethanaminium,N-[2-[(2,6-dimethylphenyl)amino]-2-oxoethyl]-N,N-diethyl-, benzoate, NSC 157658, Benzenemethanaminium, N-(2-((2,6-dimethylphenyl)amino)-2-oxoethyl)-N,N-diethyl-, benzoate, NCGC00017043-02, CAS-3734-33-6, Benzenemethanaminium, N-[2-[(2,6-dimethylphenyl)amino]-2-oxoethyl]-N,N-diethyl-, benzoate (1:1), Caswell No. 083BB, N,N-Diethyl-N-[(2,6-dimethylphenyl-carbamoyl)-methyl]-benzyl-ammonium benzoate, Benzenemethanaminium, N-(2-((2,6-dimethylphenyl)amino)-2-oxoethyl)-N,N-diethyl-, benzoate (1:1), Denatonii benzoas [INN-Latin], EINECS 223-095-2, UNII-M5BA6GAF1O, Benzoate de denatonium [INN-French], Benzoato de denatonio [INN-Spanish], Denatonium benzoate [USAN:INN:BAN], EPA Pesticide Chemical Code 009106, 3734-33-6 (benzoate), 2-[diethylbenzylamino]-N-(2,6-dimethylphenyl)acetamide, benzoic acid, Benzoato di denatonio, SCHEMBL49511, MLS002154073, Denatonium benzoate, >=98%, orb1309783, orb3139527, Benzyldiethyl(2,6-xylylcarbamoylmethyl)ammonium benzoate, DENATONIUM BENZOATE [MI], HY-B1146R, DENATONIUM BENZOATE [INN], Denatonium (benzoate) (Standard), ((2,6-Xylylcarbamoyl)methyl)diethyl benzyl ammonium benzoate, HMS1571A03, HMS2093L12, HMS2098A03, HMS2233O05, HMS3373C04, HMS3715A03, Pharmakon1600-01505987, Ammonium, benzyldiethyl((2,6-xylylcarbamoyl)methyl)-, benzoate, HY-B1146, MSK15329, Tox21_110754, Tox21_301587, benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium;benzoate, DENATONIUM BENZOATE [WHO-DD], NSC759299, SBB057812, AKOS015888129, MSK15329-100M, N,N-Diethyl-N-[(2,6-dimethylphenylcarbamoyl)methyl]benzylammonium benzoate, Tox21_110754_1, CCG-213592, CS-4750, FD53581, NSC-759299, Denatonium benzoate, analytical standard, N-(2-((2,6-Dimethylphenyl)amino)-2-oxoethyl)-N,N-diethylbenzeneme- thanaminium benzoate, N-benzyl-2-((2,6-dimethylphenyl)amino)-N,N-diethyl-2-oxoethan-1-aminium benzoate, NCGC00017043-01, NCGC00091886-04, NCGC00164432-01, NCGC00255373-01, AC-14888, AC-37592, AS-15511, SMR001233385, DB-049095, Ammonium,6-xylylcarbamoyl)methyl]-, benzoate, D2124, ST51007042, F16467, Q414815, Denatonium benzoate Solution in Methanol, 100ug/mL, Denatonium benzoate, certified reference material, TraceCERT(R), Benzyldiethyl[(2,6-dimethylphenylcarbamoyl)methyl]ammonium Benzoate, Benzyl-[(2,6-dimethylphenylcarbamoyl)-methyl]diethylammonium benzoate, Benzyl-[(2,6-dimethylphenylcarbamoyl)methyl]-diethylammonium benzoate, Denatonium benzoate, United States Pharmacopeia (USP) Reference Standard, Benzenemethanaminium,6-dimethylphenyl)amino]-2-oxoethyl]-N,N-diethyl-, benzoate, N-Benzyl-2-(2,6-dimethylanilino)-N,N-diethyl-2-oxoethan-1-aminium benzoate, N-(2-((2,6-DIMETHYLPHENYL)AMINO)-2-OXOETHYL)-N,N-DIETHYLBENZENEMETHANAMINIUM BENZOATE
Theoretical properties:
molecular_formula: C28H34N2O3
molecular_weight: 446.6 g/mol
exact_mass: 446.25694295 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 7
heavy_atom_count: 33
topological_polar_surface_area: 69.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 2
Physical properties:
Descriptions:
wikipedia: Denatonium is an organic ion and one of the bitterest chemical compounds known, with bitterness thresholds of 0.05 ppm for the benzoate and 0.01 ppm for the saccharinate. Commercially, it is usually available in salts such as denatonium benzoate (under trade names such as Denatrol, BITTERANT-b, BITTER+PLUS, Bitrex, Bitrix, Toxishield and Aversion) or as denatonium saccharinate (BITTERANT-s). 
Denatonium was discovered in 1958 during research on local anesthetics by T. & H. Smith of Edinburgh, Scotland, and registered under the trademark Bitrex.
Dilutions of as little as 10 ppm are unbearably bitter to most people. Denatonium salts are usually colorless and odorless solids, but are often traded as solutions. They are used as aversive agents (bitterants) to prevent inappropriate ingestion. Denatonium is used in denatured alcohol, antifreeze, preventive nail biting preparations, respirator mask fit-testing, animal repellents, liquid soaps, shampoos, and Nintendo Switch game cards to prevent accidental swallowing or choking by children. It is not known to pose any long-term health risks.
The name denatonium reflects the substance's primary use as a denaturant and its chemical nature as a cation, hence -onium as a Neo-Latin suffix.