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ChemSpider 2D Image | Fluorouracil | C4H3FN2O2

Fluorouracil

  • Molecular FormulaC4H3FN2O2
  • Average mass130.077 Da
  • Monoisotopic mass130.017853 Da
  • ChemSpider ID3268

More details:



Featured data source



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

2,4(1H,3H)-Pyrimidinedione, 5-fluoro- [ACD/Index Name]
51-21-8 [RN]
5-Fluor-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
5-Fluoro-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
5-Fluoro-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
5-Fluoropyrimidine-2,4(1H,3H)-dione [ACD/IUPAC Name]
5-Fluorouracil [ACD/IUPAC Name]
5-Fluorpyrimidin-2,4(1H,3H)-dion [German]
5-Fluoruracil [German]
More...

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

47576_FLUKA [DBID]
858471_ALDRICH [DBID]
AI3-25297 [DBID]
AIDS008287 [DBID]
AIDS-008287 [DBID]
BSPBio_002048 [DBID]
C07649 [DBID]
CCRIS 2582 [DBID]
CHEBI:46345 [DBID]
D005472 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white crystal Novochemy [NC-29555]
      white crystals or powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

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 Oxford University Chemical Safety Data (No longer updated) More details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

      IPN-RAT LD50 230 mg kg-1 , ORL-MUS LD50 115 mg kg-1 , ORL-RAT LD50 230 mg kg-1 , IVN-RAT LD50 245 mg kg-1 , SCN-MUS LD50 169 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 36/37/38 63 68 LKT Labs [F4480]
      20/21/36/37/39 Novochemy [NC-29555]
      36/37/38 Novochemy [NC-29555]
      53-45 Alfa Aesar A13456
      6.1 Alfa Aesar A13456
      61-22-48/22-68 Alfa Aesar A13456
      Danger Alfa Aesar A13456
      Danger Biosynth W-202929
      DANGER: POISON, causes CNS injury, birth defects, irritation Alfa Aesar A13456
      GHS06 Biosynth W-202929
      GHS07; GHS09 Novochemy [NC-29555]
      H301; H412 Biosynth W-202929
      H302 H312 H322 H315 H319 H335 H361d H371 LKT Labs [F4480]
      H332; H403 Novochemy [NC-29555]
      H360-H341-H373-H302 Alfa Aesar A13456
      IRRITANT, TOXIC, CORROSIVE Matrix Scientific 005763
      P260-P281-P301+P312-P308+P313-P405-P501a Alfa Aesar A13456
      P273; P301+P310 Biosynth W-202929
      P332+P313; P305+P351+P338 Novochemy [NC-29555]
      R20/21,R25,R51/53 SynQuest 18934, 4H53-3-01
      R52/53 Novochemy [NC-29555]
      S22,S24/25,S26,S36/37/39,S45,S61 SynQuest 18934, 4H53-3-01
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Toxic/Harmful/dangerous for environment SynQuest 18934, 4H53-3-01
      Warning Novochemy [NC-29555]
      Xi, Xn, Repr. LKT Labs [F4480]
    • Target Organs:

      HIV Integrase;DNA/RNA Synthesis inhibitor TargetMol T0984
    • Compound Source:

      synthetic Microsource [01500305]
    • Bio Activity:

      5-Fluorouracil is a potent antitumor agent that affects pyrimidine synthesis by inhibiting thymidylate synthetase thus depleting intracellular dTTP pools. MedChem Express http://www.medchemexpress.com/Solifenacin-Succinate.html, HY-90006
      5-Fluorouracil is a potent antitumor agent that affects pyrimidine synthesis by inhibiting thymidylate synthetase thus depleting intracellular dTTP pools. ;IC50 value:;Target: Nucleoside antimetabolite/analog5-Fluorouracil is metabolized to ribonucleotides and deoxyribonucleotides, which can be incorporated into RNA and DNA. Treatment of cells with 5-Fluorouracil leads to an accumulation of cells in S-phase and has been shown to induce p53 dependent apoptosis. MedChem Express HY-90006
      Anticancer agent. Metabolized to form fluorodeoxyuridine monophosphate (FdUMP), fluorodeoxyuridine triphosphate (FdUTP) and fluorouridine (FUTP). FdUMP inhibits thymidylate synthase, causing a reducti on in dTMP synthesis. FUTP and FdUTP are misincorporated into RNA and DNA respectively. Tocris Bioscience 3257
      Anticancer agent. Metabolized to form fluorodeoxyuridine monophosphate (FdUMP), fluorodeoxyuridine triphosphate (FdUTP) and fluorouridine (FUTP). FdUMP inhibits thymidylate synthase, causing a reduction in dTMP synthesis. FUTP and FdUTP are misincorporated into RNA and DNA respectively. Tocris Bioscience 3257
      Cell Biology Tocris Bioscience 3257
      Cell Cycle/DNA Damage MedChem Express HY-90006
      Cell Cycle/DNA Damage; MedChem Express HY-90006
      Cell Metabolism Tocris Bioscience 3257
      DNA Damage/DNA Repair;Microbiology & Virology; Proteases/Proteasome TargetMol T0984
      DNA, RNA and Protein Synthesis Tocris Bioscience 3257
      HIV Integrase;RNA synthesis TargetMol T0984
      Inhibits RNA and DNA synthesis Tocris Bioscience 3257
      Nucleoside antimetabolite/analog MedChem Express HY-90006
  • 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: 1.523
Molar Refractivity: 25.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.78
ACD/LogD (pH 5.5): -0.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.37
ACD/LogD (pH 7.4): -1.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.18
Polar Surface Area: 58 Å2
Polarizability: 10.2±0.5 10-24cm3
Surface Tension: 46.1±5.0 dyne/cm
Molar Volume: 84.6±5.0 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) =  -0.81
    Log Kow (Exper. database match) =  -0.89
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.12E-008  (Modified Grain method)
    MP  (exp database):  283 deg C
    Subcooled liquid VP: 5.1E-005 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):  2.59e+004
       log Kow used: -0.89 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.11e+004 mg/L (22 deg C)
        Exper. Ref:  BURR,A & BUNDGAARD,H (1985)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18923 mg/L
    Wat Sol (Exper. database match) =  11100.00
       Exper. Ref:  BURR,A & BUNDGAARD,H (1985)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.705E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.89  (exp database)
  Log Kaw used:  -8.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.278
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6856
   Biowin2 (Non-Linear Model)     :   0.7616
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9117  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6601  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3487
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7626
 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):  0.0068 Pa (5.1E-005 mm Hg)
  Log Koa (Koawin est  ): 7.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000441 
       Octanol/air (Koa) model:  4.66E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0157 
       Mackay model           :  0.0341 
       Octanol/air (Koa) model:  0.000372 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.8323 E-12 cm3/molecule-sec
      Half-Life =     1.834 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.007 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.070000 E-17 cm3/molecule-sec
      Half-Life =    16.371 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0249 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.427
      Log Koc:  0.926 

 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: -0.89 (expkow database)

 Volatilization from Water:
    Henry LC:  1.66E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.023E+006  hours   (1.676E+005 days)
    Half-Life from Model Lake : 4.388E+007  hours   (1.828E+006 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       0.00672         39.6         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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