ChemSpider 2D Image | Taurine | C2H7NO3S

Taurine

  • Molecular FormulaC2H7NO3S
  • Average mass125.147 Da
  • Monoisotopic mass125.014664 Da
  • ChemSpider ID1091

More details:



Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

107-35-7 [RN]
2-Aminoethanesulfonic acid [ACD/IUPAC Name]
2-aminoethanesulphonic acid
2-Aminoethansulfonsäure [German] [ACD/IUPAC Name]
Acide 2-aminoéthanesulfonique [French] [ACD/IUPAC Name]
b-Aminoethylsulfonic acid
Ethanesulfonic acid, 2-amino- [ACD/Index Name]
Taurin [German] [Wiki]
Taurina [Spanish] [INN]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

86329_FLUKA [DBID]
86330_FLUKA [DBID]
AI3-18307 [DBID]
AIDS018784 [DBID]
AIDS-018784 [DBID]
bmse000120 [DBID]
C00245 [DBID]
CCRIS 4721 [DBID]
CHEBI:15891 [DBID]
D00047 [DBID]
More...
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      300 °C Alfa Aesar
      300 °C Oxford University Chemical Safety Data (No longer updated) More details
      300 °C (Decomposes) LKT Labs [T0081]
      300 °C Jean-Claude Bradley Open Melting Point Dataset 15226
      328 °C Jean-Claude Bradley Open Melting Point Dataset 17069, 22286
      300 °C Alfa Aesar A12403
      300 °C LabNetwork LN00194341
    • Experimental Solubility:

      10 mM in DMSO MedChem Express HY-B0351
      Soluble in 15.5 parts of water (12oC), 100 parts of 95% alc (17oC). LKT Labs [T0081]
      Soluble to 100 mM in water Tocris Bioscience 0209
      Water: 20 mg/mL; MedChem Express HY-B0351
  • Miscellaneous
    • Appearance:

      white crystalline powder Oxford University Chemical Safety Data (No longer updated) More details
      White powder Novochemy [NC-30481]
      White to cream coloured crystaline solid; Food and Agriculture Organization of the United Nations 2-Aminoethanesulfonic acid
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 > 5000 mg kg-1, IVN-RAT LD50 > 7000 mg kg-1, ORL-MUS LD50 6630 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      26-37 Alfa Aesar A12403
      26-37-60 Alfa Aesar A12403
      36/37/38 Alfa Aesar A12403
      36/37/38 LKT Labs [T0081]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A12403
      H315 H319 H335 LKT Labs [T0081]
      H315-H319-H335 Alfa Aesar A12403
      None LKT Labs [T0081]
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A12403
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A12403
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A12403
      Xi Abblis Chemicals AB1002120
      Xi LKT Labs [T0081]
    • Target Organs:

      Lipid TargetMol T0022
    • Bio Activity:

      LDL,VLDL TargetMol T0022
      Metabolism TargetMol T0022
      Non-selective, endogenous glycine receptor partial agonist Tocris Bioscience 0209
      One of the most abundant free amino acids in the brain. A partial agonist at the inhibitory glycine receptor. Tocris Bioscience 0209
      Others MedChem Express HY-B0351
      Taurine is an organic acid widely distributed in animal tissues. MedChem Express
      Taurine is an organic acid widely distributed in animal tissues.; Target: Others; Taurine is a major constituent of bile and can be found in the large intestine and accounts for approximately 0.1% of total human body weight [1]. MedChem Express HY-B0351
      Taurine is an organic acid widely distributed in animal tissues.;Target: ;Taurine is a major constituent of bile and can be found in the large intestine and accounts for approximately 0.1% of total human body weight [1]. Taurine is present in high concentration in algae and in the animals including insects and arthropods, but is generally absent or present in traces in the bacterial and plant kingdoms [2]. In cardiac tissue alone, taurine levels of 20 mM or higher may be found. Taurine availability protects against cholestasis induced by monohydroxy bile acids remains confined to guinea pigs [3]. Oral supplementation of taurine results in increased plasma taurine concentrations and is associated with normalization of left ventricular function in both groups of cats. Myocardial concentrations of taurine are directly related to plasma concentrations and low plasma concentrations are found to be associated with myocardial failure in cats, proposing a direct link occurs between de MedChem Express HY-B0351
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.515
Molar Refractivity: 25.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -2.46
ACD/LogD (pH 5.5): -5.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 89 Å2
Polarizability: 10.0±0.5 10-24cm3
Surface Tension: 68.2±3.0 dyne/cm
Molar Volume: 83.8±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-007  (Modified Grain method)
    MP  (exp database):  328 deg C
    Subcooled liquid VP: 0.000467 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -3.36 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8.07e+004 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  80700.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.882E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.36  (KowWin est)
  Log Kaw used:  -10.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.793
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9502
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1397  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8876  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4720
   Biowin6 (MITI Non-Linear Model):   0.3746
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0654
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0623 Pa (0.000467 mm Hg)
  Log Koa (Koawin est  ): 6.793
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.82E-005 
       Octanol/air (Koa) model:  1.52E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00174 
       Mackay model           :  0.00384 
       Octanol/air (Koa) model:  0.000122 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.9728 E-12 cm3/molecule-sec
      Half-Life =     0.324 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.893 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00279 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.339
      Log Koc:  0.127 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -3.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.808E+008  hours   (1.587E+007 days)
    Half-Life from Model Lake : 4.154E+009  hours   (1.731E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000114        7.79         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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