Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0V6KE)
DIG Name
Taurine
Synonyms    Click to Show/Hide the Synonyms of This DIG
taurine; 2-aminoethanesulfonic acid; 107-35-7; L-Taurine; Ethanesulfonic acid, 2-amino-; tauphon; 2-Aminoethylsulfonic acid; O-Due; 2-Sulfoethylamine; taufon; Aminoethanesulfonic acid; aminoethylsulfonic acid; 2-aminoethane-1-sulfonic acid; beta-Aminoethylsulfonic acid; Taurinum [Latin]; Taurina [Spanish]; FEMA No. 3813; Taurine [INN]; CCRIS 4721; UNII-1EQV5MLY3D; NCI-C60606; AI3-18307; 2-amino-ethanesulfonic acid; NSC32428; MFCD00008197; 1EQV5MLY3D; 2-aminoethane sulfonic acid; .beta.-Aminoethylsulfonic acid; 1-Aminoethane-2-sulfonic acid; CHEBI:15891; NSC-32428; Taurine, 99%; NCGC00015997-06; DSSTox_CID_1304; DSSTox_RID_76069; DSSTox_GSID_21304; Taurine Hydrochloride; Taurina; Taurinum; C2H7NO3S; CAS-107-35-7; SMR000326743; SR-01000076144; EINECS 203-483-8; NSC 32428; Taurine [USP:INN:BAN]; Taurineold; Taukard; HSDB 8167; Aminoethylsulfonate; Taurine,(S); Taurine (TN); b-Aminoethylsulfonate; Taurine (8CI); 2-Aminoethylsulfonate; 70155-54-3; 2-aminoethyl sulfonate; beta-Aminoethylsulfonate; PubChem18250; Taurine-[13C2]; Tocris-0209; 2aminoethanesulfonic acid; Taurine, >=99%; b-Aminoethylsulfonic acid; Lopac-T-0625; WLN: Z2SWQ; 1-Aminoethane-2-sulfonate; ACMC-2098vs; bmse000120; bmse000805; bmse000863; EC 203-483-8; 2-aminoethanesulfonic acid.; Lopac0_001134; SCHEMBL23068; Taurine, >=98%, FG; MLS000859681; MLS001332383; MLS001332384; ARONIS27193; Taurine (JP17/USP/INN); Aminoethylsulfonic acid (JAN); CHEMBL239243; GTPL2379; DTXSID3021304; Taurine-1,1,2,2-[d4]; Taurine, >=99.0% (T); HMS2093L13; HMS2233D19; HMS3263D09; HMS3370J18; Pharmakon1600-01505463; HY-B0351; RKL10149; ZINC3809490; Tox21_110277; Tox21_202520; Tox21_501134; ANW-15782; BDBM50357220; NSC759150; s2008; STL197941; AKOS005208848; Tox21_110277_1; CCG-205208; DB01956; Ethanesulfonic acid, 2-amino- (9CI); LP01134; MCULE-6041857208; NE10562; NSC-759150; SDCCGSBI-0051101.P003; Taurine, BioUltra, >=99.5% (T); Taurine, SAJ first grade, >=98.5%; NCGC00015997-01; NCGC00015997-02; NCGC00015997-03; NCGC00015997-04; NCGC00015997-05; NCGC00015997-07; NCGC00015997-08; NCGC00015997-10; NCGC00015997-20; NCGC00024497-01; NCGC00024497-02; NCGC00024497-03; NCGC00024497-04; NCGC00024497-05; NCGC00260069-01; NCGC00261819-01; AS-13587; I815; NCI60_002814; SBI-0051101.P002; Taurine, Vetec(TM) reagent grade, >=99%; A0295; AM20080018; B1846; EU-0101134; FT-0611241; T-130; C00245; D00047; T 0625; AB00443712-07; AB00443712_09; AB00443712_10; Q207051; J-508042; SR-01000076144-1; SR-01000076144-3; SR-01000076144-5; Taurine, certified reference material, TraceCERT(R); F2191-0280; Z1317839154; Taurine, cell culture tested, meets USP testing specifications; Taurine, United States Pharmacopeia (USP) Reference Standard; Taurine, Pharmaceutical Secondary Standard; Certified Reference Material; Taurine, PharmaGrade, Ajinomoto, Manufactured under appropriate GMP controls for pharma or biopharmaceutical production, suitable for cell culture
DIG Function
Buffering agent
PubChem CID
1123
Formula
C2H7NO3S
Canonical SMILES
C(CS(=O)(=O)O)N
InChI
1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
InChIKey
XOAAWQZATWQOTB-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=1123"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 125.15 Topological Polar Surface Area 88.8
XlogP -4.1 Complexity 120
Heavy Atom Count 7 Rotatable Bond Count 2
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 4
Full List of Active Pharmaceutical Ingredients (APIs) Co-administrated with This DIG
       ICD Disease Classification 11 Circulatory system disease Click to Show/Hide
Caffeine
 API Info
Orthostatic hypotension [ICD-11: BA21]
 [1]
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Transmembrane channel/porin (TC/P)
            DBT Name: GABA(A) receptor rho-1 (GABRR1) 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 = 4600 nM (estimated based on the structural similarity with CHEMBL32102 ) [2]
                    Structural Similarity Tanimoto coefficient = 0.903225806
                    Tested Species Homo sapiens (Human)
                    UniProt ID GBRR1_HUMAN
            DBT Name: Gamma-aminobutyric acid receptor (GABRA) 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 = 470 nM (estimated based on the structural similarity with CHEMBL32102 ) [3]
                    Structural Similarity Tanimoto coefficient = 0.903225806
                    Tested Species Rattus norvegicus (Rat)
                    UniProt ID GBRA1_RAT ; GBRA2_RAT ; GBRA3_RAT ; GBRA4_RAT ; GBRA5_RAT ; GBRA6_RAT ; GBRB1_RAT ; GBRB2_RAT ; GBRB3_RAT ; GBRD_RAT ; GBRE_RAT ; GBRG1_RAT ; GBRG2_RAT ; GBRG3_RAT ; GBRP_RAT ; Q91ZM7_RAT
References
1 FDA label for approved caffeine from the official website of the U.S. Food and Drug Administration.
2 GABA-Activated ligand gated ion channels: medicinal chemistry and molecular biology. J Med Chem. 2000 Apr 20; 43(8):1427-47.
3 A study of 3-amino-N-hydroxypropanesulfonamide derivatives as potential GABAB agonists and their fragmentation to 3-aminopropanesulfinic acid. Bioorg Med Chem Lett. (1996) 6:1709-1714.

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