Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0NV8K)
DIG Name
Thimerosal
Synonyms    Click to Show/Hide the Synonyms of This DIG
thimerosal; Thiomersal; 54-64-8; Thiomersalate; Mercurothiolate; Sodium merthiolate; MERTHIOLATE; Sodium ethylmercurithiosalicylate; Ethylmercurithiosalicylate sodium; Ethylmercurithiosalicylic acid sodium salt; Thiomersalum; Tiomersal; Ethyl(2-mercaptobenzoato-S)mercury sodium salt; o-(Ethylmercurithio)benzoic acid sodium salt; UNII-2225PI3MOV; ((o-Carboxyphenyl)thio)ethylmercury sodium salt; [(o-Carboxyphenyl)thio]ethylmercury sodium salt; MFCD00013062; sodium;(2-carboxylatophenyl)sulfanyl-ethylmercury; 2225PI3MOV; CHEBI:9546; Thimerosalate; Thimerosalum; Thimerosol; Thimersalate; Thiomersalat; Thiomersal (INN); Thiomersal [INN]; NCGC00094791-01; Elicide; Estivin; Merfamin; Merphol; Mertorgan; Merzonin; Nosemack; Tiomersale; Vitaseptol; Mercurothiolatum; Merzonin sodium; Aeroaid spray; Merthiolate salt; DSSTox_CID_5540; Merthiolate sodium; Vitaseptol Loesung; Mercury-([o-carboxyphenyl]thio)ethyl sodium salt; DSSTox_RID_77823; DSSTox_GSID_25540; Merseptyl (VAN); Elcide 73; Elcide 75; Tiomersale [DCIT]; Caswell No. 766; C9H9HgO2S.Na; MLS001336050; Sodium ethylmercuric thiosalicylate; Tiomersal [INN-Spanish]; Thiomersalum [INN-Latin]; Sodium o-(ethylmercurithio)benzoate; Sodium 2-(ethylmercurithio)benzoate; CAS-54-64-8; Ethylmercurithiosalicylate sodium salt; Ethylmerkurithiosalicilan sodny; CCRIS 4839; HSDB 7151; (2-(Ethylmercuriomercapto)benzoic acid sodium salt; Thimerosal [USP:JAN]; NSC 4794; SMR000875330; EINECS 200-210-4; EPA Pesticide Chemical Code 078901; Ethylmerkurithiosalicilan sodny [Czech]; Ethyl (sodium o-mercaptobenzoato)mercury; Ethylmercurithiosalicylic acid, sodium salt, 97.0-101.0%; Ethylmercurithiosalicyclic acid, sodium salt; Mercurate(1-), ethyl(2-mercaptobenzoato(2-)-O,S)-, sodium; Merthiolate (TN); Mercury, ethyl(2-mercaptobenzoate-S)-, sodium salt; Mercury, ethyl(2-mercaptobenzoato-S)-, sodium salt; Mercury, ((o-carboxyphenyl)thio)ethyl-, sodium salt; Prestwick_1021; Mercurate(1-), ethyl(o-mercaptobenzoato(2-))-, sodium; Thimerosal (JAN/USP); Mercurate(1-), ethyl(2-mercaptobenzoate(2-)-O,S)-, sodium salt; Epitope ID:119682; SCHEMBL3525; Ethyl(2-mercaptobenzoato-S)mercury, sodium salt; 2-(Ethylmercuriomercapto)benzoic acid sodium salt; sodium (2-carboxylatophenyl)sulfanyl-ethyl-mercury; MLS001336049; SPECTRUM1500572; Mercury, ethyl (2-mercaptobenzoato-S)-, sodium salt; Thimerosal, EP/BP/USP grade; Thimerosal, analytical standard; DTXSID3025540; Thimerosal, >=97% (HPLC); HMS501O19; Thimerosal, >=95.0% (Hg); HMS1921E07; HMS2092M09; HMS2230I04; HMS3371N19; Thimerosal, BioXtra, 97-101%; Tox21_111331; Tox21_302176; 8171AF; CCG-39725; CT0192; AKOS004910446; AKOS037503710; Mercurate(1-), ethyl(2-(mercapto-kappaS)benzoato(2-)-kappaO)-, sodium; Tox21_111331_1; DB11590; NCGC00094791-02; NCGC00164425-01; NCGC00178879-04; NCGC00255169-01; BP-30041; DB-052622; FT-0603231; ST51015159; Thimerosal, meets USP testing specifications; sodium (2-carboxylatophenylthio)(ethyl)mercury; 2-(mercurapropylthio)benzoic acid, sodium salt; D00864; sodium [(2-carboxylatophenyl)thio]-ethylmercury; T-3600; ETHYLMERCURITHIOSALICYLIC ACID NA Thimerosal; A830286; Q411046; sodium ethyl[2-(mercapto-kS)benzoato(2-)]mercurate(1-); sodium [(2-carboxylatophenyl)sulfanyl](ethyl)mercurate(1-); Thimerosal, European Pharmacopoeia (EP) Reference Standard; sodium ethyl[2-(sulfanyl-kappaS)benzoato(2-)]mercurate(1-); Thimerosal, United States Pharmacopeia (USP) Reference Standard; Mercury, ethyl(hydrogen o-mercaptobenzoato)-, sodium salt (8CI); Thimerosal Ready Made Solution, 100 mg/mL in water, 0.2 mum filtered; Thimerosal, Pharmaceutical Secondary Standard; Certified Reference Material; Mercurate(1-), ethyl(2-(mercapto-kappaS)benzoato(2-)-kappaO)-, sodium (1:1); Mercurate(1-), ethyl[2-(mercapto-.kappa.S)benzoato(2-)-.kappa.O]-, sodium (1:1)
DIG Function
Antimicrobial preservative
PubChem CID
16684434
Formula
C9H9HgNaO2S
Canonical SMILES
CC[Hg]SC1=CC=CC=C1C(=O)[O-].[Na+]
InChI
1S/C7H6O2S.C2H5.Hg.Na/c8-7(9)5-3-1-2-4-6(5)10;1-2;;/h1-4,10H,(H,8,9);1H2,2H3;;/q;;2*+1/p-2
InChIKey
RTKIYNMVFMVABJ-UHFFFAOYSA-L
   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=16684434"></iframe>
3D MOL is not available 2D MOL
Physicochemical Properties Molecular Weight 404.82 Topological Polar Surface Area 65.4
XlogP N.A. Complexity 180
Heavy Atom Count 14 Rotatable Bond Count 3
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: Serotonin receptor 2B (5HT2B) 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 = 15 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID 5HT2B_HUMAN
            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 = 1.6 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID AA3R_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 for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity EC50 = 30 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID ACM1_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 = 27 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID OPRM_HUMAN
            DBT Name: Serotonin receptor 1A (5HT1A) 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 = 30 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID 5HT1A_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 for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 = 17 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 = 3.8 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 = 2.4 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 Ki = 0.32 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID DRD3_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 for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 = 18 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID TA2R_HUMAN
      Oxidoreductase (ORase)
            DBT Name: Monoamine oxidase A (MAO-A) 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 = 9.7 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID AOFA_HUMAN
            DBT Name: Prostaglandin G/H synthase 1 (COX-1) 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 PGH1_HUMAN
            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 = 19 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID PGH2_HUMAN
      Transferase (TFase)
            DBT Name: VEGF-2 receptor (KDR) 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 = 16 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID VGFR2_HUMAN
      Potential-driven transporter (PDT)
            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 = 0.97 uM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID VMAT2_HUMAN
      Transmembrane channel/porin (TC/P)
            DBT Name: Wasabi receptor (TRPA1) 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 = 800 nM (estimated based on the structural similarity with CHEMBL23293 ) [2]
                    Structural Similarity Tanimoto coefficient = 0.859813084
                    Tested Species Homo sapiens (Human)
                    UniProt ID TRPA1_HUMAN
      Cell line (CELL)
            DBT Name: Bladder cancer EJ-1 cells (EJ-1) 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 = 7500 nM (estimated based on the structural similarity with CHEMBL23293 ) [3]
                    Structural Similarity Tanimoto coefficient = 0.859813084
                    Tested Species Homo sapiens (Human)
                    Cellosaurus ID CVCL_2893
            DBT Name: Cervical cancer SGC-7901 cells (SGC-7901) 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 = 37740 nM (estimated based on the structural similarity with CHEMBL23293 ) [4]
                    Structural Similarity Tanimoto coefficient = 0.859813084
                    Tested Species Homo sapiens (Human)
                    Cellosaurus ID CVCL_0520
References
1 The activities of drug inactive ingredients on biological targets. Science. 2020 Jul 24;369(6502):403-413.
2 N-Cinnamoylanthranilates as human TRPA1 modulators: Structure-activity relationships and channel binding sites. Eur J Med Chem. 2019 May 15; 170:141-156.
3 Farnesyl derivatives of rigid carboxylic acids-inhibitors of ras-dependent cell growth. J Med Chem. 1995 Apr 14; 38(8):1267-72.
4 Synthesis and evaluation of nitric oxide-releasing derivatives of farnesylthiosalicylic acid as anti-tumor agents. Bioorg Med Chem. 2010 May 15; 18(10):3448-56.

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