Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0QX7O)
DIG Name
Benzethonium chloride
Synonyms    Click to Show/Hide the Synonyms of This DIG
benzethonium chloride; 121-54-0; Phemeride; Quatrachlor; Hyamine; Benzethoniumchloride; Phemerol Chloride; Hyamine 1622; Phemithyn; Disilyn; Kylacol; Diapp; Polymine D; Benzetonium chloride; Anti-germ 77; Benzethonii chloridum; Antiseptol; Banagerm; Cloruro de benzetonio; Inactisol; Chlorure de benzethonium; Sanizol; Benzethonium chloride 1622; Microklenz; MFCD00011742; Phemerol; UNII-PH41D05744; p-tert-Octylphenoxyethoxyethyldimethylbenzylammonium chloride; Benzethonium chloride, 97%; 5929-09-9; Diisobutylphenoxyethoxyethyl dimethyl benzyl ammonium chloride; Diisobutylphenoxyethoxyethyldimethyl benzyl ammonium chloride; CHEBI:31264; N-benzyl-N,N-dimethyl-2-(2-(4-(2,4,4-trimethylpentan-2-yl)phenoxy)ethoxy)ethanaminium chloride; PH41D05744; p-Diisobutyl phenoxyethoxyethyl dimethyl benzylammonium chloride; (2-(2-(4-Diisobutylphenoxy)ethoxy)ethyl)dimethylbenzylammonium chloride; DSSTox_CID_3810; 121-54-0 (Cl-); Benzyldimethyl-p-(1,1,3,3-tetramethylbutyl)phenoxyethoxy-ethylammonium chloride; Benzetonio cloruro; benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;chloride; benzyldimethyl(2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethyl)azanium chloride; DSSTox_RID_77195; DSSTox_GSID_23810; Benzethoni chloridum; N,N-Dimethyl-N-(2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)-benzenemethanaminium chloride; N-benzyl-N,N-dimethyl-2-(2-(4-(2,4,4-trimethylpentan-2-yl)phenoxy)ethoxy)ethan-1-aminium chloride; QAC; p-Diisobutyl(phenoxyethoxy)ethyl]dimethylbenzylammonium chloride; UNII-RS89WU8V92; CHEMBL221753; RS89WU8V92; Benzyldimethyl(2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)ammonium chloride; Benzyldimethyl(2-(2-(p-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)ammonium chloride; Benzenemethanaminium, N,N-dimethyl-N-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]-, chloride (1:1); Formula 144; NSC20200; Caswell No. 614B; SR-05000001572; NCGC00016373-03; CAS-121-54-0; BZT (VAN); Benzetonio cloruro [DCIT]; C27H42ClNO2; Phemerol chloride monohydrate; Salanine; Neostelin green; CCRIS 4748; HSDB 567; [2-[2-(4-Diisobutylphenoxy)ethoxy]ethyl]dimethylbenzylammonium chloride; {2-[2-(4-diisobutylphenoxy)ethoxy]ethyl}dimethylbenzylammonium chloride; Antiseptol (quarternary compound); Phemersol chloride; benzyldimethyl(2-{2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy}ethyl)ammonium chloride; benzyldimethyl(2-{2-[p-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy}ethyl)ammonium chloride; Microklenz (TN); Benzethonii chloridum [INN-Latin]; NCI-C61494; Benzenemethanaminium, N,N-dimethyl-N-(2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)-, chloride (1:1); N,N-dimethyl-N-(2-{2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy}ethyl)-benzenemethanaminium chloride; N-benzyl-N,N-dimethyl-2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethanaminium chloride; Prestwick_995; EINECS 204-479-9; Hyamine (TN); Cloruro de benzetonio [INN-Spanish]; NSC 20200; Chlorure de benzethonium [INN-French]; EPA Pesticide Chemical Code 069154; Neostelin green (TN); Benzethonium chloride [USP:INN:BAN:JAN]; EC 204-479-9; Benzethonium Chloride Hydrate; SCHEMBL21713; Benzenemethanaminium, N,N-dimethyl-N-(2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)-, chloride; MLS002153968; ARONIS24565; SPECTRUM1500138; DTXSID6023810; HMS502G17; HMS1570M17; HMS1920G07; HMS2091M09; HMS2097M17; HMS2230M22; HMS3373H09; HMS3652D03; HMS3714M17; HMS3885P07; Pharmakon1600-01500138; Diisobutyl phenoxy ethoxy ethyl dimethyl benzyl ammonium chloride; HY-B0942; Tox21_110403; Tox21_202488; CCG-39713; NSC-20200; NSC755908; p-Diisobutylphenoxyethoxyethyldimethylbenzylammonium chloride monohydrate; s4162; 2-(2-(p-(Diisobutyl)phenoxy)ethoxy)ethyl dimethyl benzyl ammonium chloride; AKOS005287417; Tox21_110403_1; ACN-034828; MCULE-8602828714; NE18983; NSC-755908; Ammonium, benzyldimethyl(2-(2-(p-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)-, chloride; Benzethonium chloride (JP17/USP/INN); NCGC00016373-08; NCGC00091528-01; NCGC00091528-02; NCGC00094597-01; NCGC00094597-02; NCGC00094597-03; NCGC00094597-04; NCGC00260037-01; AK402207; Ammonium, benzyldimethyl(2-(2-(p-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)-, chloride, monohydrate; AS-14646; M019; SMR001233307; DB-053360; B0044; FT-0622657; FT-0635910; Hyamine(R) 1622 solution, 4 mM in H2O; SW197077-3; A13653; Benzethonium chloride, tested according to USP; C12539; D01140; Benzethonium chloride, BioUltra, >=99.0% (AT); Q425119; J-200196; SR-05000001572-1; SR-05000001572-3; F2173-1223; Z1317839149; Benzethonium chloride, >=97% (titration), >=98% (HPLC); [Diisobutyl(phenoxyethoxy)ethyl]dimethylbenzylammonium chloride; p-Diisobutylphenoxyethoxyethyl dimethyl benzyl ammonium chloride; [[(Diisobutyl)phenoxyethoxyethyl]dimethylbenzyl]ammonium chloride; [[(Diisobutylphenoxy)ethoxy]ethyl] dimethyl benzyl ammonium chloride; Ammonium,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]-, chloride; Ammonium,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]-,chloride; Benzethonium chloride, European Pharmacopoeia (EP) Reference Standard; Benzethonium chloride, United States Pharmacopeia (USP) Reference Standard; Benzethonium Chloride, Pharmaceutical Secondary Standard; Certified Reference Material; Benzyldimethyl-[[[p-(1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]ammonium chloride; Benzyldimethyl[2-[2-[4-(1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]ammonium chloride; Benzyldimethyl[2-[2-[p-(1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]ammonium chloride; WLN: 1X1 & 1 & 1X1 & 1 & R DO2O2K1 & 1 & 1R & Q & G; Benzenemethanaminium, N,N-dimethyl-N-(2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)- ethyl)-, chloride; Benzenemethanaminium, N,N-dimethyl-N-(2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)-, chloride, monohydrate; Benzenemethanaminium,N-dimethyl-N-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]-, chloride; N,N-Dimethyl-N-(2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)- ethyl)benzenemethanaminium chloride
DIG Function
Antimicrobial preservative; Surfactant
PubChem CID
8478
Formula
C27H42ClNO2
Canonical SMILES
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2.[Cl-]
InChI
1S/C27H42NO2.ClH/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23;/h8-16H,17-22H2,1-7H3;1H/q+1;/p-1
InChIKey
UREZNYTWGJKWBI-UHFFFAOYSA-M
   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=8478"></iframe>
3D MOL is not available 2D MOL
Physicochemical Properties Molecular Weight 448.1 Topological Polar Surface Area 18.5
XlogP N.A. Complexity 466
Heavy Atom Count 31 Rotatable Bond Count 12
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 3
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      G-protein coupled receptor (GPCR)
            DBT Name: Adenosine receptor A3 (AA3R) 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 = 5.3 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID AA3R_HUMAN
            DBT Name: Kisspeptins receptor (KISS1R) 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 Ki = 3600 nM (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID KISSR_HUMAN
            DBT Name: Muscarinic receptor M1 (ACM1) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment (1) for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity EC50 > 10 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID ACM1_HUMAN
               Experiment (2) for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 = 1.8 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID ACM1_HUMAN
            DBT Name: Muscarinic receptor M2 (ACM2) 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 = 1.1 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID ACM2_HUMAN
            DBT Name: Opioid receptor mu (OPRM1) 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 = 6 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID OPRM_HUMAN
            DBT Name: Alpha-1A adrenoceptor (ADA1A) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment (1) for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity EC50 > 10 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID ADA1A_HUMAN
               Experiment (2) for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 = 4.7 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID ADA1A_HUMAN
            DBT Name: Alpha-2A adrenoceptor (ADA2A) 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 = 11 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID ADA2A_HUMAN
            DBT Name: Dopamine D1 receptor (DRD1) 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 = 3.8 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID DRD1_HUMAN
            DBT Name: Dopamine D3 receptor (DRD3) 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 = 1.6 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID DRD3_HUMAN
            DBT Name: Histamine H3 receptor (HRH3) 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 = 27 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID HRH3_HUMAN
            DBT Name: Thromboxane A2 receptor (TBXA2R) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment (1) for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity EC50 > 10 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID TA2R_HUMAN
               Experiment (2) for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 > 3 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID TA2R_HUMAN
      Oxidoreductase (ORase)
            DBT Name: Prostaglandin G/H synthase 2 (COX-2) 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 = 24 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID PGH2_HUMAN
            DBT Name: Albendazole monooxygenase (CYP3A4) 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 = 595.5 uM (tested by experiment) [3]
                    Tested Species Homo sapiens (Human)
                    UniProt ID CP3A4_HUMAN
            DBT Name: Cytochrome P450 2E1 (CYP2E1) 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 = 134.1 uM (tested by experiment) [3]
                    Tested Species Homo sapiens (Human)
                    UniProt ID CP2E1_HUMAN
            DBT Name: Mephenytoin 4-hydroxylase (CYP2C19) 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 EC50 = 172 uM (tested by experiment) [3]
                    Tested Species Homo sapiens (Human)
                    UniProt ID CP2CJ_HUMAN
            DBT Name: Debrisoquine 4-hydroxylase (CYP2D6) 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 = 279.3 uM (tested by experiment) [3]
                    Tested Species Homo sapiens (Human)
                    UniProt ID CP2D6_HUMAN
      Transferase (TFase)
            DBT Name: Thiosulfate sulfurtransferase (TST) 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 > 100000 nM (tested by experiment) [4]
                    Tested Species Homo sapiens (Human)
                    UniProt ID THTR_HUMAN
      Hydrolase (HDase)
            DBT Name: Acetylcholinesterase (ACHE) 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 = 2.3 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID ACES_HUMAN
            DBT Name: Phosphodiesterase 4D (PDE4D) 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 = 14 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID PDE4D_HUMAN
      Lyase/isomerase/ligase (L/I/G)
            DBT Name: Cholesterol 25-hydroxylase (CYP1A2) 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 = 189 uM (tested by experiment) [3]
                    Tested Species Homo sapiens (Human)
                    UniProt ID CP1A2_HUMAN
            DBT Name: Hsp60-Hsp10 complex (HSPD1-HSPE1) 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 = 23000 nM (tested by experiment) [4]
                    Tested Species Homo sapiens (Human)
                    UniProt ID CH60_HUMAN ; CH10_HUMAN
      Primary active transporter (PAT)
            DBT Name: Bile salt export pump (BSEP) 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 Ki = 29 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID ABCBB_HUMAN
      Potential-driven transporter (PDT)
            DBT Name: Dopamine transporter (DAT) 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 = 0.9 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID SC6A3_HUMAN
            DBT Name: Norepinephrine transporter (NET) 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 = 1.18 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID SC6A2_HUMAN
            DBT Name: Serotonin transporter (SERT) 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 = 2.3 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID SC6A4_HUMAN
            DBT Name: Monoamine transporter VAT2 (VMAT2) 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 Ki = 0.18 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID VMAT2_HUMAN
      Transmembrane channel/porin (TC/P)
            DBT Name: Potassium channel Kv11.1 (KCNH2) 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 = 1.9 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID KCNH2_HUMAN
      Nuclear receptor (NR)
            DBT Name: Estrogen receptor alpha (ESR1) 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 = 11 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID ESR1_HUMAN
            DBT Name: Progesterone receptor (PGR) 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 = 6.2 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID PRGR_HUMAN
References
1 The activities of drug inactive ingredients on biological targets. Science. 2020 Jul 24;369(6502):403-413.
2 Metastin (KiSS-1) mimetics identified from peptide structure-activity relationship-derived pharmacophores and directed small molecule database screening. J Med Chem. 2007 Feb 8; 50(3):462-71.
3 Mediation of in vitro cytochrome p450 activity by common pharmaceutical excipients. Mol Pharm. 2013 Jul 1;10(7):2739-48.
4 HSP60/10 chaperonin systems are inhibited by a variety of approved drugs, natural products, and known bioactive molecules. Bioorg Med Chem Lett. 2019 May 1; 29(9):1106-1112.

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