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Search term: RADKZDMFGJYCBB-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | Pyridoxal | C8H9NO3


  • Molecular FormulaC8H9NO3
  • Average mass167.162 Da
  • Monoisotopic mass167.058243 Da
  • ChemSpider ID1021

More details:

Featured data source

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

200-630-8 [EINECS]
3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyd [German] [ACD/IUPAC Name]
3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde [ACD/IUPAC Name]
3-Hydroxy-5-(hydroxyméthyl)-2-méthylisonicotinaldéhyde [French] [ACD/IUPAC Name]
4-Pyridinecarboxaldehyde, 3-hydroxy-5-(hydroxymethyl)-2-methyl- [ACD/Index Name]
66-72-8 [RN]

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

AIDS006783 [DBID]
AIDS-006783 [DBID]
bmse000110 [DBID]
BRN 0383768 [DBID]
C00250 [DBID]
CHEBI:17310 [DBID]
MFCD00012809 [DBID]
NCGC00142580-01 [DBID]
NCGC00142580-03 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A pyridinecarbaldehyde that is pyridine-4-carbaldehyde bearing methyl, hydroxy and hydroxymethyl substituents at positions 2, 3 and 5 respectively. The 4-carboxyaldehyde form of vitamin B<smallsub>6</ smallsub>, it is converted into pyridoxal phosphate, a coenzyme for the synthesis of amino acids, neurotransmitters, sphingolipids and aminolevulinic acid. ChEBI CHEBI:17310
      A pyridinecarbaldehyde that is pyridine-4-carbaldehyde bearing methyl, hydroxy and hydroxymethyl substituents at positions 2, 3 and 5 respectively. The 4-carboxyaldehyde form of vitamin B6, it is conv erted into pyridoxal phosphate, a coenzyme for the synthesis of amino acids, neurotransmitters, sphingolipids and aminolevulinic acid. ChEBI CHEBI:17310
    • Compound Source:

      Amborella trichopoda PlantCyc PYRIDOXAL
      Anacardium occidentale PlantCyc PYRIDOXAL
      Aquilegia coerulea PlantCyc PYRIDOXAL
      Arabidopsis halleri PlantCyc PYRIDOXAL
      Arabidopsis lyrata PlantCyc PYRIDOXAL
      Arabidopsis thaliana col PlantCyc PYRIDOXAL
      Asparagus officinalis PlantCyc PYRIDOXAL
      Beta vulgaris subsp. vulgaris PlantCyc PYRIDOXAL
      Boechera stricta PlantCyc PYRIDOXAL
      Brachypodium distachyon PlantCyc PYRIDOXAL
      Brassica napus PlantCyc PYRIDOXAL
      Brassica oleracea var. capitata PlantCyc PYRIDOXAL
      Brassica oleracea var. oleracea PlantCyc PYRIDOXAL
      Brassica rapa FPsc PlantCyc PYRIDOXAL
      Brassica rapa subsp. pekinensis PlantCyc PYRIDOXAL
      Calotropis gigantea PlantCyc PYRIDOXAL
      Camptotheca acuminata PlantCyc PYRIDOXAL
      Cannabis sativa PlantCyc PYRIDOXAL
      Capsella grandiflora PlantCyc PYRIDOXAL
      Capsella rubella PlantCyc PYRIDOXAL
      Capsicum annuum PlantCyc PYRIDOXAL
      Catharanthus roseus PlantCyc PYRIDOXAL
      Chlamydomonas reinhardtii PlantCyc PYRIDOXAL
      Cicer arietinum PlantCyc PYRIDOXAL
      Citrus clementina PlantCyc PYRIDOXAL
      Citrus sinensis PlantCyc PYRIDOXAL
      Cucumis sativus PlantCyc PYRIDOXAL
      Dianthus caryophyllus PlantCyc PYRIDOXAL
      Dioscorea rotundata PlantCyc PYRIDOXAL
      Eucalyptus grandis PlantCyc PYRIDOXAL
      Eutrema salsugineum PlantCyc PYRIDOXAL
      Fragaria vesca subsp. vesca PlantCyc PYRIDOXAL
      Glycine max PlantCyc PYRIDOXAL
      Gossypium raimondii PlantCyc PYRIDOXAL
      Hordeum vulgare subsp. vulgare PlantCyc PYRIDOXAL
      Kalanchoe fedtschenkoi PlantCyc PYRIDOXAL
      Kalanchoe laxiflora PlantCyc PYRIDOXAL
      Leersia perrieri PlantCyc PYRIDOXAL
      Linum usitatissimum PlantCyc PYRIDOXAL
      Lotus japonicus PlantCyc PYRIDOXAL
      Malus domestica PlantCyc PYRIDOXAL
      Manihot esculenta PlantCyc PYRIDOXAL
      Marchantia polymorpha PlantCyc PYRIDOXAL
      Medicago truncatula PlantCyc PYRIDOXAL
      Mimulus guttatus PlantCyc PYRIDOXAL
      Miscanthus sinensis PlantCyc PYRIDOXAL
      Musa acuminata PlantCyc PYRIDOXAL
      Nicotiana tabacum PlantCyc PYRIDOXAL
      Oropetium thomaeum PlantCyc PYRIDOXAL
      Oryza brachyantha PlantCyc PYRIDOXAL
      Oryza glaberrima PlantCyc PYRIDOXAL
      Oryza punctata PlantCyc PYRIDOXAL
      Oryza rufipogon PlantCyc PYRIDOXAL
      Oryza sativa Japonica Group PlantCyc PYRIDOXAL
      Panicum hallii PlantCyc PYRIDOXAL
      Panicum virgatum PlantCyc PYRIDOXAL
      Phaseolus vulgaris PlantCyc PYRIDOXAL
      Physcomitrella patens PlantCyc PYRIDOXAL
      Populus trichocarpa PlantCyc PYRIDOXAL
      Prunus persica PlantCyc PYRIDOXAL
      pyridoxal 5'-phosphate salvage I PlantCyc PYRIDOXAL
      pyridoxal 5'-phosphate salvage II (plants) PlantCyc PYRIDOXAL
      Ricinus communis PlantCyc PYRIDOXAL
      Rosa chinensis PlantCyc PYRIDOXAL
      Rosa multiflora PlantCyc PYRIDOXAL
      Salvia miltiorrhiza PlantCyc PYRIDOXAL
      Setaria italica PlantCyc PYRIDOXAL
      Setaria viridis PlantCyc PYRIDOXAL
      Solanum pennellii PlantCyc PYRIDOXAL
      Sorghum bicolor PlantCyc PYRIDOXAL
      Spinacia oleracea PlantCyc PYRIDOXAL
      Spirodela polyrhiza PlantCyc PYRIDOXAL
      Thellungiella parvula PlantCyc PYRIDOXAL
      Trifolium pratense PlantCyc PYRIDOXAL
      Triticum aestivum PlantCyc PYRIDOXAL
      Vitis vinifera PlantCyc PYRIDOXAL
      Zea mays subsp. mays PlantCyc PYRIDOXAL
      Zostera marina PlantCyc PYRIDOXAL
    • Bio Activity:

      ATP + pyridoxal -> ADP + pyridoxal 5'-phosphate + H+ PlantCyc PYRIDOXAL
      pyridoxal + ATP -> pyridoxal 5'-phosphate + ADP + H+ PlantCyc PYRIDOXAL
      pyridoxal 5'-phosphate + H2O -> pyridoxal + phosphate PlantCyc PYRIDOXAL
      pyridoxal 5'-phosphate + pyridoxal 5'-phosphate + H2O + H2O -> pyridoxal + pyridoxal + phosphate + phosphate PlantCyc PYRIDOXAL
      pyridoxine + NADP+ <--> pyridoxal + NADPH + H+ PlantCyc PYRIDOXAL
      pyridoxine + pyridoxine + NADP+ + NADP+ <--> pyridoxal + pyridoxal + NADPH + NADPH + H+ + H+ PlantCyc PYRIDOXAL
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 412.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.2±3.0 kJ/mol
Flash Point: 203.5±27.3 °C
Index of Refraction: 1.640
Molar Refractivity: 44.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.32
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.42
ACD/KOC (pH 5.5): 42.78
ACD/LogD (pH 7.4): 0.37
ACD/BCF (pH 7.4): 1.01
ACD/KOC (pH 7.4): 30.39
Polar Surface Area: 70 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 67.9±3.0 dyne/cm
Molar Volume: 122.8±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) =  0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.4E-007  (Modified Grain method)
    MP  (exp database):  165 deg C
    Subcooled liquid VP: 1.49E-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):  2.626e+004
       log Kow used: 0.45 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5e+005 mg/L ( deg C)
        Exper. Ref:  COFFEN,DL (1978)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72211 mg/L
    Wat Sol (Exper. database match) =  500000.00
       Exper. Ref:  COFFEN,DL (1978)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-013  atm-m3/mole
   Group Method:   4.66E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.523E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.45  (KowWin est)
  Log Kaw used:  -11.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1272
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7794  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8851  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8121
   Biowin6 (MITI Non-Linear Model):   0.8556
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3387
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00199 Pa (1.49E-005 mm Hg)
  Log Koa (Koawin est  ): 11.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00151 
       Octanol/air (Koa) model:  0.164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0517 
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  0.929 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.9067 E-12 cm3/molecule-sec
      Half-Life =     0.398 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.770 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0798 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.349E+009  hours   (3.062E+008 days)
    Half-Life from Model Lake : 8.018E+010  hours   (3.341E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.82e-006       9.54         1000       
   Water     37.6            360          1000       
   Soil      62.4            720          1000       
   Sediment  0.0705          3.24e+003    0          
     Persistence Time: 589 hr


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