Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E04HFM)
DIG Name
Benzenesulfonic acid
Synonyms    Click to Show/Hide the Synonyms of This DIG
BENZENESULFONIC ACID; 98-11-3; Benzenesulphonic acid; Phenylsulfonic acid; Besylic acid; Benzene sulphonic acid; Benzenemonosulfonic acid; Benzene sulfonic acid; benzensulfonic acid; Kyselina benzensulfonova; UNII-685928Z18A; MFCD00011689; CHEBI:64455; 685928Z18A; DSSTox_CID_4568; DSSTox_RID_77453; DSSTox_GSID_24568; Benzenesulfonic acid, 90%, technical; CAS-98-11-3; CCRIS 4595; Kyselina benzensulfonova [Czech]; HSDB 2642; EINECS 202-638-7; Blu-gard snitizing teat dip; BRN 0742513; AI3-15297; Blu-shield (teat dip) solution; benzenesulphonicacid; 17-120A; phenyl sulfonic acid; benzolsulfonsure; Ph-SO3H; EC 202-638-7; SCHEMBL2509; C6H6SO3; 4-11-00-00027 (Beilstein Handbook Reference); $l^{1}-oxidanylsulfonylbenzene; CHEMBL1422641; DTXSID9024568; Phenylsulfonic Acid, Besylic Acid; AMY20768; BCP30635; CS-D1398; STR07703; ZINC1555312; Benzenesulfonic acid, 98.0% (T); Tox21_201960; Tox21_303131; 7662AF; ANW-43958; STL280343; AKOS015856636; LS10672; MCULE-3169739755; NCGC00091687-01; NCGC00091687-02; NCGC00256989-01; NCGC00259509-01; Benzenesulfonic acid, technical grade, 90%; B0030; B3408; FT-0622648; Benzenesulfonic acid, technical, >=90% (T); 11030-EP2269610A2; 11030-EP2269986A1; 11030-EP2269988A2; 11030-EP2269989A1; 11030-EP2269990A1; 11030-EP2270008A1; 11030-EP2270505A1; 11030-EP2272537A2; 11030-EP2272822A1; 11030-EP2275401A1; 11030-EP2275411A2; 11030-EP2275413A1; 11030-EP2275418A1; 11030-EP2275424A1; 11030-EP2277848A1; 11030-EP2277858A1; 11030-EP2280009A1; 11030-EP2280012A2; 11030-EP2281563A1; 11030-EP2281817A1; 11030-EP2281819A1; 11030-EP2281823A2; 11030-EP2284174A1; 11030-EP2287147A2; 11030-EP2287152A2; 11030-EP2287153A1; 11030-EP2287155A1; 11030-EP2287156A1; 11030-EP2287160A1; 11030-EP2289510A1; 11030-EP2289518A1; 11030-EP2289890A1; 11030-EP2289894A2; 11030-EP2292231A1; 11030-EP2292234A1; 11030-EP2292611A1; 11030-EP2292617A1; 11030-EP2292619A1; 11030-EP2295406A1; 11030-EP2295416A2; 11030-EP2298731A1; 11030-EP2298742A1; 11030-EP2298747A1; 11030-EP2298748A2; 11030-EP2298755A1; 11030-EP2298763A1; 11030-EP2298768A1; 11030-EP2298772A1; 11030-EP2301544A1; 11030-EP2301918A1; 11030-EP2305219A1; 11030-EP2305633A1; 11030-EP2305641A1; 11030-EP2305646A1; 11030-EP2305647A1; 11030-EP2305649A1; 11030-EP2305651A1; 11030-EP2305659A1; 11030-EP2305672A1; 11030-EP2305673A1; 11030-EP2305685A1; 11030-EP2305686A1; 11030-EP2308839A1; 11030-EP2308854A1; 11030-EP2308857A1; 11030-EP2308869A1; 11030-EP2311801A1; 11030-EP2311802A1; 11030-EP2311803A1; 11030-EP2311804A2; 11030-EP2311807A1; 11030-EP2311809A1; 11030-EP2311810A1; 11030-EP2311818A1; 11030-EP2311842A2; 11030-EP2314575A1; 11030-EP2316457A1; 11030-EP2316458A1; 11030-EP2316459A1; 11030-EP2316825A1; 11030-EP2316826A1; 11030-EP2316827A1; 11030-EP2316828A1; 11030-EP2316831A1; 11030-EP2371814A1; 74485-EP2284160A1; 74485-EP2305647A1; 74485-EP2308857A1; 74485-EP2377847A1; 98736-EP2270002A1; 98736-EP2295433A2; 98736-EP2301928A1; 98736-EP2301940A1; Q421494; SR-01000944759; J-519685; SR-01000944759-1; Phenylsulfonic acid;Besylic acid;Kyselina benzensulfonova; Benzenesulfonic acid, PharmaGrade, manufactured under appropriate GMP controls for pharma or biopharmaceutical production
DIG Function
Acidulant
PubChem CID
7371
Formula
C6H6O3S
Canonical SMILES
C1=CC=C(C=C1)S(=O)(=O)O
InChI
1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9)
InChIKey
SRSXLGNVWSONIS-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=7371"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 158.18 Topological Polar Surface Area 62.8
XlogP 0 Complexity 184
Heavy Atom Count 10 Rotatable Bond Count 1
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 (CA) 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 = 2000 nM (estimated based on the structural similarity with CHEMBL27601 ) [1]
                    Structural Similarity Tanimoto coefficient = 0.890625
                    Tested Species Homo sapiens (Human)
                    UniProt ID CAH1_HUMAN ; CAH2_HUMAN ; CAH3_HUMAN ; CAH4_HUMAN ; CAH5A_HUMAN ; CAH5B_HUMAN ; CAH7_HUMAN ; CAH8_HUMAN ; CAH9_HUMAN ; CAH10_HUMAN ; CAH11_HUMAN ; CAH12_HUMAN ; CAH13_HUMAN ; CAH14_HUMAN
References
1 Sulfonylmethanesulfonamide inhibitors of carbonic anhydrase. J Med Chem. 1993 Jul 23; 36(15):2134-41.

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