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1674-99-3

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Basic Information
CAS No.: 1674-99-3
Name: Denatonium chloride
Article Data: 2
Molecular Structure:
Molecular Structure of 1674-99-3 (Denatonium chloride)
Formula: C21H29 N2 O . Cl
Molecular Weight: 360.927
Synonyms: Ammonium,benzyldiethyl[(2,6-xylylcarbamoyl)methyl]-, chloride (8CI);Benzenemethanaminium,N-[2-[(2,6-dimethylphenyl)amino]-2-oxoethyl]-N,N-diethyl-, chloride (9CI);Benzyldiethyl[(2,6-xylylcarbamoyl)methyl]ammonium chloride (6CI,7CI);Denatonium chloride; Lignocaine benzyl chloride
PSA: 29.10000
LogP: 1.37570
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Chemistry

Molecular structure of Denatonium chloride (CAS NO.1674-99-3) is:

Product Name: Denatonium chloride
CAS Registry Number: 1674-99-3
IUPAC Name: Benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium chloride
Molecular Weight: 360.92076 [g/mol]  
Molecular Formula: C21H29ClN2O  
H-Bond Donor: 1  
H-Bond Acceptor: 2
Classification Code: Drug / Therapeutic Agent
Canonical SMILES: CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C.[Cl-]
InChI: InChI=1S/C21H28N2O.ClH/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;/h7-14H,5-6,15-16H2,1-4H3;1H 
InChIKey: YNQALPDYZRNHNK-UHFFFAOYSA-N

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 25mg/kg (25mg/kg)   Acta Pharmaceutica Suecica. Vol. 2, Pg. 213, 1965.

Specification

 Denatonium chloride , its cas register number is 1674-99-3. It also can be called Benzenemethanaminium, N-(2-((2,6-dimethylphenyl)amino)-2-oxoethyl)-N,N-diethyl-, chloride ; Benzyldiethyl((2,6-xylylcarbamoyl)methyl)ammonium chloride ; Ammonium, benzyldiethyl((2,6-xylylcarbamoyl)methyl)-, chloride .