Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E08RJB)
DIG Name
Ethylparaben
Synonyms    Click to Show/Hide the Synonyms of This DIG
Ethylparaben; ETHYL 4-HYDROXYBENZOATE; 120-47-8; Ethyl paraben; Ethyl p-hydroxybenzoate; Mycocten; 4-Hydroxybenzoic acid ethyl ester; Ethyl parasept; Ethyl parahydroxybenzoate; Easeptol; Ethyl butex; p-Hydroxybenzoic acid ethyl ester; Tegosept E; Napagin A; Nipagin A; Nipazin A; Solbrol A; Sobrol A; Benzoic acid, 4-hydroxy-, ethyl ester; p-Carbethoxyphenol; Aseptoform E; Mekkings E; Aseptin A; Bonomold OE; Ethyl p-oxybenzoate; Ethyl-p-hydroxybenzoate; Ethyl-4-hydroxybenzoate; Ethyl para-hydroxybenzoate; p-Oxybenzoesaeureaethylester; 4-Hydroxy-benzoic acid ethyl ester; 4-Carbethoxyphenol; NSC 23514; p-Hydroxybenzoate ethyl ester; Ethylparaben [NF]; UNII-14255EXE39; 4-Hydroxybenzoic acid, ethyl ester; 4-(Ethoxycarbonyl)phenol; Para-hydroxybenzoic acid ethyl ester; Ethylester kyseliny p-hydroxybenzoove; MFCD00002353; Benzoic acid, p-hydroxy-, ethyl ester; Ester etylowykwasu p-hydroksybenzoesowego; E214; Ethylparaben (NF); 14255EXE39; NCGC00160654-01; ethyl-paraben; Carbethoxyphenol; DSSTox_CID_2528; WLN: QR DVO2; DSSTox_RID_76615; DSSTox_GSID_22528; Ethyl 4-hydroxybenzoate, 99%; Caswell No. 447; p-Hydroxybenzoic acid, ethyl ester; CAS-120-47-8; HSDB 938; EINECS 204-399-4; p-Oxybenzoesaeureaethylester [German]; EPA Pesticide Chemical Code 061202; BRN 1101972; Ethyl chemosept; AI3-30960; Aseptine a; Nipagina A; Ethylester kyseliny p-hydroxybenzoove [Czech]; Ester etylowykwasu p-hydroksybenzoesowego [Polish]; PubChem20417; Ethyl 4-hydroxy-benzoate; Ethyl 4-hydroxyl-benzoate; Ethylparaben, INN, USAN; ACMC-209a7k; bmse010255; EC 204-399-4; p-Hydroxybenzoic ethyl ester; SCHEMBL28368; 4-10-00-00367 (Beilstein Handbook Reference); Ethyl 4-Hydroxybenzoate,(S); BIDD:ER0023; CHEMBL15841; Ethyl parahydroxybenzoate (TN); ZINC1392; DTXSID9022528; ethyl 4-hydroxybenzenecarboxylate; CHEBI:31575; 4-hydroxybenzoic acid-ethyl ester; AMY5118; NSC8510; Ethyl parahydroxybenzoate (JP17); ETHYL PARA HYDROXY BENZOATE; HMS2091E17; Parahydroxybenzoic acid ethyl ester; Pharmakon1600-01400151; 4-hydroxy benzoic acid ethyl ester; HY-B0934; NSC-8510; NSC23514; 4-(Dimethylamino)benzenesulfonicacid; Tox21_111961; Tox21_300335; ANW-17502; BBL012166; BDBM50428380; NSC-23514; NSC755851; s4525; SBB038536; STK070911; AKOS000120512; Tox21_111961_1; CCG-213682; CS-4403; DB13628; MCULE-4906467392; NSC-755851; NCGC00160654-02; NCGC00160654-03; NCGC00160654-04; NCGC00160654-06; NCGC00254462-01; AC-11586; AK-49315; AS-11988; NCI60_041866; SBI-0206674.P002; E-214; E0884; FT-0623514; FT-0626357; FT-0668364; ST50210582; 4-FLUORO-3-METHYLPHENYLMAGNESIUMBROMIDE; A16012; A18133; D01647; Ethyl 4-hydroxybenzoate, ReagentPlus(R), 99%; M-3934; AB00375765_03; 132597-EP2272843A1; 132597-EP2277881A1; 132597-EP2281817A1; 132597-EP2287155A1; 132597-EP2295414A1; 145754-EP2292234A1; 145754-EP2292611A1; 145754-EP2372017A1; Q229976; SR-05000001552; SR-05000001552-1; W-108475; BRD-K02464583-001-01-4; Ethyl 4-hydroxybenzoate, SAJ first grade, >=99.0%; Ethyl 4-hydroxybenzoate, Vetec(TM) reagent grade, 99%; Ethylparaben, certified reference material, TraceCERT(R); F0728-0009; UNII-AZF98361GV component NUVBSKCKDOMJSU-UHFFFAOYSA-N; 4-Hydroxybenzoic acid-ethyl ester 1000 microg/mL in Acetonitrile; Ethylparaben, United States Pharmacopeia (USP) Reference Standard; Ethyl parahydroxybenzoate, European Pharmacopoeia (EP) Reference Standard; Ethylparaben, Pharmaceutical Secondary Standard; Certified Reference Material; E4B
DIG Function
Antimicrobial preservative
PubChem CID
8434
Formula
C9H10O3
Canonical SMILES
CCOC(=O)C1=CC=C(C=C1)O
InChI
1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3
InChIKey
NUVBSKCKDOMJSU-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=8434"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 166.17 Topological Polar Surface Area 46.5
XlogP 2.5 Complexity 148
Heavy Atom Count 12 Rotatable Bond Count 3
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 3
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Lyase/isomerase/ligase (L/I/G)
            DBT Name: Carbonic anhydrase I (CA1) 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 = 7900 nM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID CAH1_HUMAN
            DBT Name: Carbonic anhydrase II (CA2) 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 = 4800 nM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID CAH2_HUMAN
            DBT Name: Carbonic anhydrase IX (CA9) 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 = 8200 nM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID CAH9_HUMAN
            DBT Name: Carbonic anhydrase VII (CA7) 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 = 8700 nM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID CAH7_HUMAN
            DBT Name: Carbonic anhydrase XII (CA12) 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 = 8600 nM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID CAH12_HUMAN
            DBT Name: Carbonic anhydrase XIV (CA14) 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 = 7700 nM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID CAH14_HUMAN
      Potential-driven transporter (PDT)
            DBT Name: Solute carrier SLCO2B1 (OATPB) 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 Inhibition ratio = 25.4 % (tested by experiment) [2]
                    Tested Species Homo sapiens (Human)
                    UniProt ID SO2B1_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 = 22 uM (tested by experiment) [3]
                    Tested Species Homo sapiens (Human)
                    UniProt ID VMAT2_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 EC50 = 38200 nM (tested by experiment) [4]
                    Tested Species Homo sapiens (Human)
                    UniProt ID ESR1_HUMAN
            DBT Name: Estrogen receptor beta (ESR2) 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 = 1860 nM (tested by experiment) [4]
                    Tested Species Homo sapiens (Human)
                    UniProt ID ESR2_HUMAN
References
1 Mono-/dihydroxybenzoic acid esters and phenol pyridinium derivatives as inhibitors of the mammalian carbonic anhydrase isoforms I, II, VII, IX, XII and XIV. Bioorg Med Chem. 2013 Mar 15; 21(6):1564-9.
2 Bacterial metabolism rescues the inhibition of intestinal drug absorption by food and drug additives. Proc Natl Acad Sci U S A. 2020 Jul 7;117(27):16009-16018.
3 The activities of drug inactive ingredients on biological targets. Science. 2020 Jul 24;369(6502):403-413.
4 Discovery of natural estrogen receptor modulators with structure-based virtual screening. Bioorg Med Chem Lett. 2013 Jun 1; 23(11):3329-33.

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