Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0NO1Z)
DIG Name
Benzoic acid
Synonyms    Click to Show/Hide the Synonyms of This DIG
benzoic acid; 65-85-0; Dracylic acid; benzenecarboxylic acid; Carboxybenzene; Benzeneformic acid; phenylformic acid; Benzenemethanoic acid; Phenylcarboxylic acid; Retardex; Benzoesaeure GK; Benzoesaeure GV; Retarder BA; Tenn-Plas; Acide benzoique; Salvo liquid; Solvo powder; Benzoesaeure; Flowers of benzoin; Flowers of benjamin; Benzoic acid, tech.; Unisept BZA; HA 1 (acid); Kyselina benzoova; Benzoic acid (natural); Benzoate (VAN); HA 1; Benzoesaeure [German]; Caswell No. 081; Diacylic acid; Oracylic acid; Acide benzoique [French]; Acido benzoico [Italian]; Benzenemethonic acid; Kyselina benzoova [Czech]; NSC 149; E 210; FEMA No. 2131; CCRIS 1893; Diacylate; HSDB 704; UNII-8SKN0B0MIM; AI3-0310; Salvo, liquid; Solvo, powder; AI3-03710; phenyl formic acid; EPA Pesticide Chemical Code 009101; Benzoic acid Natural; E210; CHEBI:30746; Aromatic carboxylic acid; MFCD00002398; 8SKN0B0MIM; Benzeneformate; Phenylformate; Benzenemethanoate; Phenylcarboxylate; Benzenecarboxylate; DSSTox_CID_143; DSSTox_RID_75396; DSSTox_GSID_20143; Benzoic acid, 99%, extra pure; benzoic-acid; Acido benzoico; Benzoic acid, 99.5%, for analysis; Benzoic acid, 99.6%, ACS reagent; Carboxypolystyrene; Benzoic acid [USAN:JAN]; CAS-65-85-0; NSC7918; Benzoic acid (TN); EINECS 200-618-2; Benzoic acid [USP:JAN]; phenylcarboxy; Dracylate; benzoic aicd; bezoic acid; Aromatic acid; benzenecarboxylic; Salvo powder; benzoic- acid; Retarder BAX; 1gyx; 1kqb; benzoic acid group; Benzoic Acid USP; Sodium benzoic acid; Benzoic Acid,(S); Natural Benzoic Acid; Benzoic acid solution; BENZOICACID-D5; Benzoic acid-[13C7]; WLN: QVR; benzene-2-carboxylic acid; Benzoic Acid-[18O2]; Benzoic acid, ACS reagent; bmse000300; CHEMBL541; Epitope ID:139965; EC 200-618-2; SCHEMBL1378; BENZOIC-4-D1 ACID; ACMC-1BI02; SAMPL4, O1; Benzoic acid (JP17/USP); MLS002415717; ARONIS27062; BIDD:ER0597; Benzoic acid, AR, >=99%; Benzoic acid, LR, >=99%; NSC149; ZINC1011; DTXSID6020143; Benzoic acid (7CI,8CI,9CI); Benzoic acid, analytical standard; Benzoic acid, p.a., 99.5%; NSC-149; BDBM197302; HMS2092F18; HMS2267D03; HMS3652B03; Pharmakon1600-01503001; HY-N0216; Tox21_202403; Tox21_300180; ANW-35104; ANW-44013; NSC758203; s4161; SBB040515; STK301730; Benzoic acid, ReagentPlus(R), 99%; AKOS000119619; AS04617; BS-3752; CCG-213088; DB03793; LS41489; MCULE-4467353796; NE10192; NSC-758203; Benzoic acid 100 microg/mL in Acetone; Benzoic acid, >=99.5%, FCC, FG; Benzoic acid, ACS reagent, >=99.5%; NCGC00091886-01; NCGC00091886-02; NCGC00091886-03; NCGC00254112-01; NCGC00259952-01; Benzoic acid, USP, 99.5-100.5%; BP-30148; K073; SMR001252220; Benzoic acid, tested according to Ph.Eur.; SBI-0206720.P001; Benzoic acid, SAJ first grade, >=99.5%; DB-029471; 606-EP2269610A2; 606-EP2269988A2; 606-EP2270002A1; 606-EP2270006A1; 606-EP2270008A1; 606-EP2270009A1; 606-EP2270010A1; 606-EP2270011A1; 606-EP2270114A1; 606-EP2272822A1; 606-EP2272827A1; 606-EP2272848A1; 606-EP2274983A1; 606-EP2275105A1; 606-EP2275401A1; 606-EP2275413A1; 606-EP2277507A1; 606-EP2277848A1; 606-EP2277867A2; 606-EP2277870A1; 606-EP2277879A1; 606-EP2277881A1; 606-EP2280003A2; 606-EP2280010A2; 606-EP2281559A1; 606-EP2281563A1; 606-EP2281812A1; 606-EP2281819A1; 606-EP2281823A2; 606-EP2284146A2; 606-EP2284147A2; 606-EP2284149A1; 606-EP2284160A1; 606-EP2284165A1; 606-EP2284169A1; 606-EP2284178A2; 606-EP2284179A2; 606-EP2286795A1; 606-EP2287153A1; 606-EP2287156A1; 606-EP2287161A1; 606-EP2287162A1; 606-EP2287165A2; 606-EP2287166A2; 606-EP2289510A1; 606-EP2289876A1; 606-EP2289883A1; 606-EP2289890A1; 606-EP2292592A1; 606-EP2292597A1; 606-EP2292617A1; 606-EP2292619A1; 606-EP2292620A2; 606-EP2292621A1; 606-EP2292624A1; 606-EP2295401A2; 606-EP2295402A2; 606-EP2295416A2; 606-EP2295418A1; 606-EP2295424A1; 606-EP2295426A1; 606-EP2295427A1; 606-EP2295429A1; 606-EP2295433A2; 606-EP2295438A1; 606-EP2295550A2; 606-EP2298734A2; 606-EP2298735A1; 606-EP2298742A1; 606-EP2298744A2; 606-EP2298748A2; 606-EP2298755A1; 606-EP2298758A1; 606-EP2298759A1; 606-EP2298772A1; 606-EP2298776A1; 606-EP2298783A1; 606-EP2301536A1; 606-EP2301538A1; 606-EP2301911A1; 606-EP2301924A1; 606-EP2301925A1; 606-EP2301929A1; 606-EP2301931A1; 606-EP2301935A1; 606-EP2301937A1; 606-EP2301939A1; 606-EP2301940A1; 606-EP2305250A1; 606-EP2305257A1; 606-EP2305646A1; 606-EP2305651A1; 606-EP2305659A1; 606-EP2305662A1; 606-EP2305664A1; 606-EP2305668A1; 606-EP2305669A1; 606-EP2305672A1; 606-EP2305674A1; 606-EP2305675A1; 606-EP2305679A1; 606-EP2305687A1; 606-EP2308833A2; 606-EP2308839A1; 606-EP2308848A1; 606-EP2308851A1; 606-EP2308854A1; 606-EP2308857A1; 606-EP2308858A1; 606-EP2308861A1; 606-EP2308865A1; 606-EP2308873A1; 606-EP2308875A1; 606-EP2308877A1; 606-EP2311455A1; 606-EP2311801A1; 606-EP2311802A1; 606-EP2311803A1; 606-EP2311807A1; 606-EP2311809A1; 606-EP2311810A1; 606-EP2311811A1; 606-EP2311815A1; 606-EP2311816A1; 606-EP2311817A1; 606-EP2311818A1; 606-EP2311831A1; 606-EP2311842A2; 606-EP2314295A1; 606-EP2314579A1; 606-EP2314584A1; 606-EP2314588A1; 606-EP2314593A1; 606-EP2316457A1; 606-EP2316458A1; 606-EP2316459A1; 606-EP2316825A1; 606-EP2316826A1; 606-EP2316827A1; 606-EP2316828A1; 606-EP2316836A1; 606-EP2371814A1; 606-EP2371831A1; 606-EP2372017A1; 606-EP2374788A1; 606-EP2377845A1; B0062; B2635; CS-0008257; FT-0622705; FT-0662569; FT-0662570; FT-0770591; ST45061539; SW219833-1; Benzoic acid, natural, >=99.5%, FCC, FG; Benzoic acid, SAJ special grade, >=99.5%; Benzoic acid, Vetec(TM) reagent grade, 98%; Benzoic acid, meets USP testing specifications; Benzoic acid, purified by sublimation, >=99%; C00180; C00539; D00038; AB00949635_05; AB00949635_06; A835250; Benzoic Acid Zone Refined (number of passes:20); Q191700; SR-05000001919; Benzoic acid, puriss. p.a., ACS reagent, 99.9%; SR-05000001919-1; 0BE368DC-6DE6-4927-AECF-E4BB2968A4A0; Melting point standard 121-123C, analytical standard; Z57127480; F2191-0092; Benzoic acid, NIST(R) SRM(R) 39j, calorimetric standard; Benzoic acid, Standard for quantitative NMR, TraceCERT(R); Benzoic acid, European Pharmacopoeia (EP) Reference Standard; Mettler-Toledo Calibration substance ME 18555, Benzoic acid; Benzoic acid on polystyrene, 1.6-2.1 mmol/g@CRLFMFCD03456189; Benzoic acid, for calorimetrical determination (approx. 26460 J/g); Benzoic acid, United States Pharmacopeia (USP) Reference Standard; SS Benzoic Acid, 2000 mug/mL in dichloromethane, analytical standard; Benzoic acid solution, 200 mug/mL in methylene chloride, analytical standard; Benzoic Acid Solution, certified reference material, 2000 mug/mL in methylene chloride; Benzoic acid, Pharmaceutical Secondary Standard; Certified Reference Material; Benzoic acid, puriss. p.a., ACS reagent, reag. Ph. Eur., >=99.9% (alkalimetric); 4551-62-6; Benzoic acid, certified reference material for titrimetry, certified by BAM according to ISO 17025, >=99.5%; Benzoic acid, meets analytical specification of Ph. Eur., BP, USP, FCC, E210, 99.5-100.5% (alkalimetric); Carboxypolystyrene, 100-200 mesh, extent of labeling: 0.5-1.5 mmol/g loading, 1 % cross-linked; Carboxypolystyrene, 100-200 mesh, extent of labeling: 1.6-3.0 mmol/g loading, 1 % cross-linked; Mettler-Toledo Calibration substance ME 18555, Benzoic acid, analytical standard, for the calibration of the thermosystem 900, traceable to primary standards (LGC); ScavengePore(TM) benzoic acid, macroporous, 40-70 mesh, extent of labeling: 0.5-1.5 mmol per g loading
DIG Function
Antimicrobial preservative
PubChem CID
243
Formula
C7H6O2
Canonical SMILES
C1=CC=C(C=C1)C(=O)O
InChI
1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
InChIKey
WPYMKLBDIGXBTP-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=243"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 122.12 Topological Polar Surface Area 37.3
XlogP 1.9 Complexity 104
Heavy Atom Count 9 Rotatable Bond Count 1
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 2
Full List of Active Pharmaceutical Ingredients (APIs) Co-administrated with This DIG
       ICD Disease Classification 06 Mental/behavioural/neurodevelopmental disorder Click to Show/Hide
Fluoxetine
 API Info
Major depressive disorder [ICD-11: 6A70]
 [1]
       ICD Disease Classification 11 Circulatory system disease Click to Show/Hide
Aspirin
 API Info
Myocardial infarction [ICD-11: BA41]
 [2]
Caffeine
 API Info
Orthostatic hypotension [ICD-11: BA21]
 [3]
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      G-protein coupled receptor (GPCR)
            DBT Name: Glutamate receptor mGLU5 (mGluR5) 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 > 10000 nM (tested by experiment) [4]
                    Tested Species Homo sapiens (Human)
                    UniProt ID GRM5_HUMAN
      Oxidoreductase (ORase)
            DBT Name: D-amino acid oxidase (DAAO) 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 = 2000 nM (tested by experiment) [5]
                    Tested Species Homo sapiens (Human)
                    UniProt ID OXDA_HUMAN
      Lyase/isomerase/ligase (L/I/G)
            DBT Name: FHA-HIT-interacting protein (NAPRT) 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 = 1.9 nM (tested by experiment) [6]
                    Tested Species Homo sapiens (Human)
                    UniProt ID PNCB_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 = 260 uM (tested by experiment) [7]
                    Tested Species Homo sapiens (Human)
                    UniProt ID ABCBB_HUMAN
      Potential-driven transporter (PDT)
            DBT Name: Organic anion transporter 6 (OAT6) 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 = 13800 nM (tested by experiment) [8]
                    Tested Species Mus musculus (Mouse)
                    UniProt ID S22AK_MOUSE
            DBT Name: Organic anion transporter 1 (OAT1) 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 = 251188.64 nM (tested by experiment) [8]
                    Tested Species Mus musculus (Mouse)
                    UniProt ID S22A6_MOUSE
            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 = 18 uM (tested by experiment) [7]
                    Tested Species Homo sapiens (Human)
                    UniProt ID VMAT2_HUMAN
References
1 FDA label for approved fluoxetine from the official website of the U.S. Food and Drug Administration.
2 FDA label for approved aspirin from the official website of the U.S. Food and Drug Administration.
3 FDA label for approved caffeine from the official website of the U.S. Food and Drug Administration.
4 Dihydrothiazolopyridone derivatives as a novel family of positive allosteric modulators of the metabotropic glutamate 5 (mGlu5) receptor. J Med Chem. 2013 Sep 26; 56(18):7243-59.
5 Structural, kinetic, and pharmacodynamic mechanisms of D-amino acid oxidase inhibition by small molecules. J Med Chem. 2013 May 9; 56(9):3710-24.
6 WO patent application no. 2017162840A1, SENSITIZATION OF CANCER CELLS TO NAMPT INHIBITORS BY NICOTINIC ACID PHOSPHORIBOSYLTRANSFERASE NEUTRALIZATION.
7 The activities of drug inactive ingredients on biological targets. Science. 2020 Jul 24;369(6502):403-413.
8 Structural variation governs substrate specificity for organic anion transporter (OAT) homologs. Potential remote sensing by OAT family members. J Biol Chem. 2007 Aug 17; 282(33):23841-53.

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