ChemSpider 2D Image | Uracil | C4H4N2O2

Uracil

  • Molecular FormulaC4H4N2O2
  • Average mass112.087 Da
  • Monoisotopic mass112.027275 Da
  • ChemSpider ID1141

More details:



Featured data source



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

2,4(1H,3H)-Pyrimidindion [German] [ACD/IUPAC Name]
2,4(1H,3H)-Pyrimidinedione [ACD/Index Name] [ACD/IUPAC Name]
2,4(1H,3H)-Pyrimidinedione [French] [ACD/Index Name] [ACD/IUPAC Name]
2,4-Dihydroxypyrimidine
2,4-Dioxotetrahydropyrimidine
200-621-9 [EINECS]
3,4-Dihydrouracil
66-22-8 [RN]
Dihydro-pyrimidine-2,4-dione
Pyrimidin-2,4(1H,3H)-dion [German]
More...

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

507828 [DBID]
56HH86ZVCT [DBID]
MFCD00006016 [DBID]
YQ8650000 [DBID]
AC-907/30002021 [DBID]
AI3-25470 [DBID]
AIDS009895 [DBID]
AIDS-009895 [DBID]
BMS 205603-01 [DBID]
bmse000187 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white powder OU Chemical Safety Data (No longer updated) More details
      White Powder Novochemy [NC-30069]
    • Stability:

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 OU Chemical Safety Data (No longer updated) More details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

      ORL-RAT LD50 > 6000 mg kg-1, ORL-MUS LD50 > 8000 mg kg-1, IPR-MUS LD50 1513 mg kg-1, ORL-RBT LD50 > 10000 mg kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/36/37/39 Novochemy [NC-30069]
      36/37/38 Novochemy [NC-30069]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A15570
      GHS07; GHS09 Novochemy [NC-30069]
      H332; H403 Novochemy [NC-30069]
      Irritant SynQuest 4H53-1-X1, 60523
      Minimize contact. OU Chemical Safety Data (No longer updated) More details
      P309+P311; P211; P242 Novochemy [NC-30069]
      Warning Novochemy [NC-30069]
      Xn Novochemy [NC-30069]
    • Target Organs:

      RNA synthesis TargetMol T0069
    • Chemical Class:

      A common and naturally occurring pyrimidine nucleobase in which the pyrimidine ring is substituted with two oxo groups at positions 2 and 4. Found in RNA, it base pairs with adenine and replaces thymi ne during DNA transcription. ChEBI CHEBI:17568, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17568
    • Compound Source:

      Aegilops tauschii PlantCyc URACIL
      Amaranthus hypochondriacus PlantCyc URACIL
      Amborella trichopoda PlantCyc URACIL
      Anacardium occidentale PlantCyc URACIL
      Ananas comosus PlantCyc URACIL
      Aquilegia coerulea PlantCyc URACIL
      Arabidopsis halleri PlantCyc URACIL
      Arabidopsis lyrata PlantCyc URACIL
      Arabidopsis thaliana col PlantCyc URACIL
      Asparagus officinalis PlantCyc URACIL
      Beta vulgaris subsp. vulgaris PlantCyc URACIL
      Boechera stricta PlantCyc URACIL
      Brachypodium distachyon PlantCyc URACIL
      Brassica napus PlantCyc URACIL
      Brassica oleracea var. capitata PlantCyc URACIL
      Brassica oleracea var. oleracea PlantCyc URACIL
      Brassica rapa FPsc PlantCyc URACIL
      Brassica rapa subsp. pekinensis PlantCyc URACIL
      Calotropis gigantea PlantCyc URACIL
      Camptotheca acuminata PlantCyc URACIL
      Cannabis sativa PlantCyc URACIL
      Capsella grandiflora PlantCyc URACIL
      Capsella rubella PlantCyc URACIL
      Capsicum annuum PlantCyc URACIL
      Carica papaya PlantCyc URACIL
      Catharanthus roseus PlantCyc URACIL
      Chenopodium quinoa PlantCyc URACIL
      Chlamydomonas reinhardtii PlantCyc URACIL
      Chromochloris zofingiensis PlantCyc URACIL
      Cicer arietinum PlantCyc URACIL
      Citrus clementina PlantCyc URACIL
      Citrus sinensis PlantCyc URACIL
      Coccomyxa subellipsoidea C-169 PlantCyc URACIL
      Corchorus capsularis PlantCyc URACIL
      Cucumis sativus PlantCyc URACIL
      Daucus carota subsp. sativus PlantCyc URACIL
      Dianthus caryophyllus PlantCyc URACIL
      Dioscorea rotundata PlantCyc URACIL
      Eucalyptus grandis PlantCyc URACIL
      Eutrema salsugineum PlantCyc URACIL
      Fragaria vesca subsp. vesca PlantCyc URACIL
      Glycine max PlantCyc URACIL
      Gossypium raimondii PlantCyc URACIL
      Helianthus annuus PlantCyc URACIL
      Hordeum vulgare subsp. vulgare PlantCyc URACIL
      Humulus lupulus var. lupulus PlantCyc URACIL
      Isolated from a microorganism Susan Richardson [Structure found in ChemSpider, confirmed from The Merck Index Online, name-to-structure, ChEBI and ChEMBL]
      Kalanchoe fedtschenkoi PlantCyc URACIL
      Kalanchoe laxiflora PlantCyc URACIL
      lathyrine biosynthesis PlantCyc URACIL
      Leersia perrieri PlantCyc URACIL
      Linum usitatissimum PlantCyc URACIL
      Lotus japonicus PlantCyc URACIL
      Malus domestica PlantCyc URACIL
      Manihot esculenta PlantCyc URACIL
      Marchantia polymorpha PlantCyc URACIL
      Medicago truncatula PlantCyc URACIL
      Micromonas commoda RCC299 PlantCyc URACIL
      Micromonas pusilla CCMP1545 PlantCyc URACIL
      Mimulus guttatus PlantCyc URACIL
      Miscanthus sinensis PlantCyc URACIL
      Musa acuminata PlantCyc URACIL
      Nicotiana tabacum PlantCyc URACIL
      Olea europaea var. sylvestris PlantCyc URACIL
      Oropetium thomaeum PlantCyc URACIL
      Oryza brachyantha PlantCyc URACIL
      Oryza glaberrima PlantCyc URACIL
      Oryza punctata PlantCyc URACIL
      Oryza rufipogon PlantCyc URACIL
      Oryza sativa Japonica Group PlantCyc URACIL
      Ostreococcus lucimarinus PlantCyc URACIL
      Panicum hallii PlantCyc URACIL
      Panicum virgatum PlantCyc URACIL
      Penicillium sp. (Trichocomaceae) Susan Richardson [Structure found in ChemSpider, confirmed from The Merck Index Online, name-to-structure, ChEBI and ChEMBL]
      Petunia axillaris PlantCyc URACIL
      Phaseolus vulgaris PlantCyc URACIL
      Physcomitrella patens PlantCyc URACIL
      Populus trichocarpa PlantCyc URACIL
      Prunus persica PlantCyc URACIL
      pseudouridine degradation PlantCyc URACIL
      pyrimidine nucleobases salvage I PlantCyc URACIL
      pyrimidine ribonucleosides salvage II PlantCyc URACIL
      pyrimidine salvage pathway PlantCyc URACIL
      Ricinus communis PlantCyc URACIL
      Rosa chinensis PlantCyc URACIL
      Rosa multiflora PlantCyc URACIL
      Salvia miltiorrhiza PlantCyc URACIL
      Selaginella moellendorffii PlantCyc URACIL
      Setaria italica PlantCyc URACIL
      Setaria viridis PlantCyc URACIL
      Solanum lycopersicum PlantCyc URACIL
      Solanum melongena PlantCyc URACIL
      Solanum pennellii PlantCyc URACIL
      Solanum tuberosum PlantCyc URACIL
      Sorghum bicolor PlantCyc URACIL
      Sphagnum fallax PlantCyc URACIL
      Spinacia oleracea PlantCyc URACIL
      Spirodela polyrhiza PlantCyc URACIL
      Thellungiella parvula PlantCyc URACIL
      Theobroma cacao PlantCyc URACIL
      Trifolium pratense PlantCyc URACIL
      Triticum aestivum PlantCyc URACIL
      Triticum urartu PlantCyc URACIL
      uracil degradation I (reductive) PlantCyc URACIL
      Vitis vinifera PlantCyc URACIL
      Volvox carteri PlantCyc URACIL
      willardiine and isowillardiine biosynthesis PlantCyc URACIL
      Zea mays subsp. mays PlantCyc URACIL
      Zostera marina PlantCyc URACIL
    • Bio Activity:

      5,6-dihydrouracil + NADP+ <- uracil + NADPH + H+ PlantCyc URACIL
      5-phospho-alpha-D-ribose 1-diphosphate + uracil -> UMP + diphosphate PlantCyc URACIL
      DNA Damage/DNA Repair TargetMol T0069
      pseudouridine 5'-phosphate + H2O -> D-ribofuranose 5-phosphate + uracil PlantCyc URACIL
      RNA TargetMol T0069
      UMP + diphosphate <- 5-phospho-alpha-D-ribose 1-diphosphate + uracil PlantCyc URACIL
      uracil -> 2-hydroxy-4-carboxypyrimidine PlantCyc URACIL
      uracil + NADPH + H+ -> 5,6-dihydrouracil + NADP+ PlantCyc URACIL
      uracil + O-acetyl-L-serine -> L-isowillardiine + acetate + H+ PlantCyc URACIL
      uracil + O-acetyl-L-serine -> L-willardiine + acetate + H+ PlantCyc URACIL
      uridine + H2O -> D-ribofuranose + uracil PlantCyc URACIL
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.502
Molar Refractivity: 25.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.71
ACD/LogD (pH 5.5): -0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.77
ACD/LogD (pH 7.4): -0.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.54
Polar Surface Area: 58 Å2
Polarizability: 9.9±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 84.8±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) =  -0.87
    Log Kow (Exper. database match) =  -1.07
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-008  (Modified Grain method)
    MP  (exp database):  338 deg C
    VP  (exp database):  4.67E-05 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0582 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.299e+004
       log Kow used: -1.07 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3600 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18546 mg/L
    Wat Sol (Exper. database match) =  3600.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.67E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.906E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.07  (exp database)
  Log Kaw used:  -8.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.380
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6942
   Biowin2 (Non-Linear Model)     :   0.8049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9515  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6860  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3911
   Biowin6 (MITI Non-Linear Model):   0.3423
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6890
 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):  7.76 Pa (0.0582 mm Hg)
  Log Koa (Koawin est  ): 7.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.87E-007 
       Octanol/air (Koa) model:  5.89E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.4E-005 
       Mackay model           :  3.09E-005 
       Octanol/air (Koa) model:  0.000471 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.7680 E-12 cm3/molecule-sec
      Half-Life =     1.220 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.639 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.24E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.097
      Log Koc:  0.707 

 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: -1.07 (expkow database)

 Volatilization from Water:
    Henry LC:  8.67E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.15E+006  hours   (2.979E+005 days)
    Half-Life from Model Lake :   7.8E+007  hours   (3.25E+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       0.00948         24.7         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 578 hr




                    

Click to predict properties on the Chemicalize site






Advertisement