ChemSpider 2D Image | Xanthurenic acid | C10H7NO4

Xanthurenic acid

  • Molecular FormulaC10H7NO4
  • Average mass205.167 Da
  • Monoisotopic mass205.037506 Da
  • ChemSpider ID5497

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Featured data source



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

200-410-1 [EINECS]
2-quinolinecarboxylic acid, 1,4-dihydro-8-hydroxy-4-oxo-
2-Quinolinecarboxylic acid, 4,8-dihydroxy- [ACD/Index Name]
4,8-Dihydroxy-2-chinolincarbonsäure [German] [ACD/IUPAC Name]
4,8-Dihydroxy-2-quinolinecarboxylic acid [ACD/IUPAC Name]
4,8-dihydroxy-Quinaldic acid
4,8-Dihydroxyquinoline-2-carboxylic acid
58LAB1BG8J
59-00-7 [RN]
8-Hydroxy-4-oxo-1,4-dihydro-2-chinolincarbonsäure [German]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

95570_FLUKA [DBID]
AIDS031344 [DBID]
AIDS-031344 [DBID]
BRN 0185954 [DBID]
C02470 [DBID]
CCRIS 4429 [DBID]
D120804_ALDRICH [DBID]
DivK1c_000262 [DBID]
KBio1_000262 [DBID]
KBio2_000733 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Target Organs:

      Others TargetMol T3010
    • Chemical Class:

      A quinolinemonocarboxylic acid that is quinoline-2-carboxylic acid substituted by hydroxy groups at C-4 and C-8. ChEBI CHEBI:10072
      alkaloid Microsource [01500754]
    • Therapeutical Effect:

      caspase activatir, guanylyl cyclase stimulant Microsource [01500754]
    • Drug Status:

      experimental Microsource [01500754]
    • Compound Source:

      pathological metabolite of tryptophan and kynurenine Microsource [01500754]
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 4120
      Glutamate (Metabotropic) Group II Receptors Tocris Bioscience 4120
      Glutamate (Metabotropic) Receptors Tocris Bioscience 4120
      Others TargetMol T3010
      Selectively activates group II mGlu receptors Tocris Bioscience 4120
      Shown to selectively activate group II mGlu receptors in transfected HEK293 cells at nanomolar concentrations. Attenuates cAMP formation in mouse cortical slices expressing mGlu2 and mGlu3 receptors. Tocris Bioscience 4120
  • Gas Chromatography

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

Density: 1.6±0.1 g/cm3
Boiling Point: 514.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.8±3.0 kJ/mol
Flash Point: 264.9±30.1 °C
Index of Refraction: 1.779
Molar Refractivity: 52.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): -2.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 91 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 98.5±3.0 dyne/cm
Molar Volume: 126.2±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) =  -2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-013  (Modified Grain method)
    Subcooled liquid VP: 2.16E-010 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):  3.819e+004
       log Kow used: -2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3216.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Vinyl/Allyl Ketones-acid
       Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.77E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.067E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.39  (KowWin est)
  Log Kaw used:  -14.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.009
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0419
   Biowin2 (Non-Linear Model)     :   0.9251
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2723  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0878  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6198
   Biowin6 (MITI Non-Linear Model):   0.3553
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6469
 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):  2.88E-008 Pa (2.16E-010 mm Hg)
  Log Koa (Koawin est  ): 12.009
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  104 
       Octanol/air (Koa) model:  0.251 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.0378 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.833 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.160000 E-17 cm3/molecule-sec
      Half-Life =     0.988 Days (at 7E11 mol/cm3)
      Half-Life =     23.710 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (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: -2.39 (estimated)

 Volatilization from Water:
    Henry LC:  9.77E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.584E+012  hours   (3.577E+011 days)
    Half-Life from Model Lake : 9.364E+013  hours   (3.902E+012 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       3.36e-005       1.56         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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