ChemSpider 2D Image | Nitisinone | C14H10F3NO5

Nitisinone

  • Molecular FormulaC14H10F3NO5
  • Average mass329.228 Da
  • Monoisotopic mass329.051117 Da
  • ChemSpider ID103195

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

1,3-Cyclohexanedione, 2-[2-nitro-4-(trifluoromethyl)benzoyl]- [ACD/Index Name]
104206-65-7 [RN]
2-(2-Nitro-4-trifluoromethylbenzoyl)-1,3-cyclohexanedione
2-[2-Nitro-4-(trifluormethyl)benzoyl]-1,3-cyclohexandion [German] [ACD/IUPAC Name]
2-[2-Nitro-4-(trifluoromethyl)benzoyl]-1,3-cyclohexanedione [ACD/IUPAC Name]
2-[2-Nitro-4-(trifluorométhyl)benzoyl]-1,3-cyclohexanedione [French] [ACD/IUPAC Name]
2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione
7720
K5BN214699
nitisinona [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SC-0735 [DBID]
CCRIS 4693 [DBID]
SC 0735 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-28372]
    • Safety:

      20/21/22 Novochemy [NC-28372]
      20/21/36/37/39 Novochemy [NC-28372]
      A16AX04 Wikidata Q3877355
      GHS07; GHS09 Novochemy [NC-28372]
      H332; H403 Novochemy [NC-28372]
      IRRITANT Matrix Scientific 090579
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-28372]
      Warning Novochemy [NC-28372]
      Xn Novochemy [NC-28372]
    • Target Organs:

      Dehydrogenase inhibitor TargetMol T1684
    • Chemical Class:

      A cyclohexanone that is cyclohexane-1,3-dione substituted at position 2 by a 2-nitro-4-(trifluoromethyl)benzoyl group. It is used in the treatment of hereditary tyrosinemia type 1. ChEBI CHEBI:50378
    • Drug Status:

      approved BIONET-Key Organics FE-0200
    • Bio Activity:

      4-hydroxyphenylpyruvate dioxygenase TargetMol T1684
      Metabolism TargetMol T1684
      Nitisinone(SC0735) is an inhibitor of the enzyme 4-hydroxyphenylpyruvate dioxygenase. MedChem Express
      Nitisinone(SC0735) is an inhibitor of the enzyme 4-hydroxyphenylpyruvate dioxygenase.; Target: 4-Hydroxyphenylpyruvate Dioxygenase; Nitisinone is a drug used to slow the effects of hereditary tyrosinemia type 1. MedChem Express HY-B0607
      Nitisinone(SC0735) is an inhibitor of the enzyme 4-hydroxyphenylpyruvate dioxygenase.;Target: 4-Hydroxyphenylpyruvate DioxygenaseNitisinone is a drug used to slow the effects of hereditary tyrosinemia type 1. Nitisinone reduced urinary HGA levels from an average of 4.0 +/- 1.8 (SD) g/day to 0.2 +/- 0.2 g/day ( P < .001). Low-dose nitisinone effectively reduced urinary HGA levels in patients with alkaptonuria. Future long-term clinical trials are planned to determine the benefits of nitisinone in preventing joint deterioration and providing pain relief, and its long-term side effects [1]. Nitisinone can prevent the development of liver disease and significantly reduce the risk of developing hepatocellular carcinoma; however, vigorous surveillance for the development of HCC needs to be continued lifelong [2]. MedChem Express HY-B0607
      Others MedChem Express HY-B0607

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

Density: 1.5±0.1 g/cm3
Boiling Point: 486.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.2±3.0 kJ/mol
Flash Point: 247.9±28.7 °C
Index of Refraction: 1.535
Molar Refractivity: 69.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.70
ACD/LogD (pH 7.4): -0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.60
Polar Surface Area: 97 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 221.8±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.42E-008  (Modified Grain method)
    Subcooled liquid VP: 2.68E-006 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):  1.636
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1034.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.91E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.965E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -11.439  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2142
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7216  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9233  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0467
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1605
 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):  0.000357 Pa (2.68E-006 mm Hg)
  Log Koa (Koawin est  ): 15.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0084 
       Octanol/air (Koa) model:  512 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.233 
       Mackay model           :  0.402 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.2078 E-12 cm3/molecule-sec
      Half-Life =     1.723 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.676 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.317 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1399
      Log Koc:  3.146 

 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 = 1.447 (BCF = 27.99)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  8.91E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.192E+010  hours   (4.968E+008 days)
    Half-Life from Model Lake : 1.301E+011  hours   (5.42E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       2.12e-007       41.4         1000       
   Water     4.18            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.3             3.89e+004    0          
     Persistence Time: 8.01e+003 hr




                    

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