General Information of DIG (ID: E06GPH)
DIG Name
Denatonium benzoate
Synonyms    Click to Show/Hide the Synonyms of This DIG
DENATONIUM BENZOATE; 3734-33-6; Bitrex; Denatonium (benzoate); Lidocaine benzyl benzoate; THS-839; UNII-M5BA6GAF1O; WIN 16568; MFCD00031578; M5BA6GAF1O; Denatonium benzoate granules; 3734-33-6 (benzoate); NSC 157658; C28H34N2O3; Benzyldiethyl((2,6-xylylcarbamoyl)methyl)ammonium benzoate; Benzyldiethyl[(2,6-xylylcarbamoyl)methyl]ammonium benzoate; NCGC00017043-02; Anispray; Aversion; CAS-3734-33-6; Gori; benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium;benzoate; DSSTox_CID_14376; DSSTox_RID_79149; DSSTox_GSID_34376; Caswell No. 083BB; Benzyldiethyl[(2,6-dimethylphenylcarbamoyl)methyl]ammonium Benzoate; Denatonii benzoas; Benzenemethanaminium,N-[2-[(2,6-dimethylphenyl)amino]-2-oxoethyl]-N,N-diethyl-, benzoate; N-benzyl-2-((2,6-dimethylphenyl)amino)-N,N-diethyl-2-oxoethan-1-aminium benzoate; Denatonium benzoate anhydrous; Benzoato de denatonio; Denatonii benzoas [INN-Latin]; Benzoate de denatonium; EINECS 223-095-2; Benzoate de denatonium [INN-French]; Benzoato de denatonio [INN-Spanish]; Denatonium benzoate [USAN:INN:BAN]; EPA Pesticide Chemical Code 009106; 2-[diethylbenzylamino]-N-(2,6-dimethylphenyl)acetamide, benzoic acid; Benzenemethanaminium, N-(2-((2,6-dimethylphenyl)amino)-2-oxoethyl)-N,N-diethyl-, benzoate (1:1); Benzenemethanaminium, N-[2-[(2,6-dimethylphenyl)amino]-2-oxoethyl]-N,N-diethyl-, benzoate (1:1); Denatonium Benzoate,99%; Benzenemethanaminium, N-(2-((2,6-dimethylphenyl)amino)-2-oxoethyl)-N,N-diethyl-, benzoate; SCHEMBL49511; MLS002154073; Denatonium benzoate, >=98%; CHEMBL1371493; Denatonium Benzoate 25% in EG; DTXSID8034376; ((2,6-Xylylcarbamoyl)methyl)diethyl benzyl ammonium benzoate; HMS1571A03; HMS2093L12; HMS2098A03; HMS2233O05; HMS3373C04; HMS3715A03; Pharmakon1600-01505987; Ammonium, benzyldiethyl((2,6-xylylcarbamoyl)methyl)-, benzoate; EBD28935; HY-B1146; Tox21_110754; Tox21_301587; NSC157658; NSC759299; SBB057812; AKOS015888129; Tox21_110754_1; CCG-213592; CS-4750; MCULE-8272134756; NSC-157658; NSC-759299; Denatonium benzoate, analytical standard; N-(2-((2,6-Dimethylphenyl)amino)-2-oxoethyl)-N,N-diethylbenzeneme- thanaminium benzoate; NCGC00017043-01; NCGC00091886-04; NCGC00164432-01; NCGC00255373-01; AC-14888; AK161798; AS-15511; P665; SMR001233385; SY075333; DB-049095; Ammonium,6-xylylcarbamoyl)methyl]-, benzoate; D2124; FT-0622841; ST51007042; K-8241; A823606; Q414815; W-106547; Denatonium benzoate, certified reference material, TraceCERT(R); benzyl-[(2,6-dimethylphenyl)carbamoylmethyl]-diethyl-azanium benzoate; Benzyl-[(2,6-dimethylphenylcarbamoyl)-methyl]diethylammonium benzoate; Benzyl-[(2,6-dimethylphenylcarbamoyl)methyl]-diethylammonium benzoate; Denatonium benzoate, United States Pharmacopeia (USP) Reference Standard; [2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-(phenylmethyl)ammonium benzoate; Benzenemethanaminium,6-dimethylphenyl)amino]-2-oxoethyl]-N,N-diethyl-, benzoate; N-benzyl-2-(2,6-dimethylphenylamino)-N,N-diethyl-2-oxoethanaminium benzoate; [2-[(2,6-dimethylphenyl)amino]-2-oxidanylidene-ethyl]-diethyl-(phenylmethyl)azanium benzoate; N-[2-[(2,6-Dimethylphenyl)amino]-2-oxoethyl]-N,N-diethyl-benzenemethanaminium benzoate; N,N-Diethyl-N-[(2,6-dimethylphenylcarbamoyl)methyl]benzylammonium benzoate; Benzyldiethyl(2,6-xylylcarbamoylmethyl)ammonium benzoate
DIG Function
Alcohol denaturant; Flavoring agent
PubChem CID
19518
Formula
C28H34N2O3
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-]
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
   Click to Show/Hide the Molecular Data (Structure/Property) of This DIG
Structure
<iframe style="width: 300px; height: 300px;" frameborder="0" src="https://embed.molview.org/v1/?mode=balls&cid=19518"></iframe>
3D MOL is not available 2D MOL
Physicochemical Properties Molecular Weight 446.6 Topological Polar Surface Area 69.2
XlogP N.A. Complexity 473
Heavy Atom Count 33 Rotatable Bond Count 7
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 3
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Nuclear receptor (NR)
            DBT Name: Factor HNF-4-alpha (HNF4A) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 = 39845 nM (estimated based on the structural similarity with CHEMBL1506851 ) [1]
                    Structural Similarity Tanimoto coefficient = 0.875862069
                    Tested Species Homo sapiens (Human)
                    UniProt ID HNF4A_HUMAN
References
1 PubChem BioAssay data set.

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