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Search term: C7H6O4
Found by empirical formula
Inherent Properties, Identifiers and References
ChemSpider ID: 3350
Empirical Formula: C7H6O4
Molecular Weight: 154.1201
Nominal Mass: 154 Da
Average Mass: 154.1201 Da
Monoisotopic Mass: 154.026609 Da
Quick Links: Permalink Similar Isomers
Systematic Name: 2,5-dihydroxybenzoic acid
SMILES: O=C(O)c1cc(O)ccc1O
InChI: InChI=1/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
InChIKey: WXTMDXOMEHJXQO-UHFFFAOYAO
(Details...) Wikipedia Article(s)
Gentisic acid is an aromatic carboxylic acid used as a sample matrix in Matrix-assisted laser desorption/ionization Mass spectrometry. As a hydroquinone, it is readily oxidised and is used as an antioxidant excipient in some pharmaceutical preparations. Read more... or Edit at Wikipedia...
(Details...) Original Reference(s)
Data Source External ID(s)
UsefulChem UC0232
Disclaimer (Details...) Supplemental Information

User Data

  • experimental physchem properties
    • Melting Point: ca 206 dec.
    • Melting Point: 204 - 207 C
  • miscellaneous
    • Appearance: white to beige powder
    • Stability: Stable. Combustible. Incompatible with strong acids,strong oxidizing agents, acid chlorides, acid anhydrides.
    • Toxicity: ORL-MUS LD50 4500 mg kg-1
    • Safety: WARNING: Irreversible damage risk, protect skin/eyes/lungs.
    • Safety: Safety glasses.
    • Source: widely distributed in higher plants and Penicillium spp
    • Drug Status: experimental
    • Chemical Class: aromatic
(Details...) Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

2,5-dihyd​roxybenzo​ic acid

3,6-Dihyd​roxybenzo​ic Acid

5-hydroxy​-Salicyli​c acid

Carboxyhy​droquinone

2,5-Dioxy​benzoate

3,6-Dihyd​roxybenzo​ate

5-hydroxy​-Salicyla​te

5-Hydroxy​salicylate

Gentisina​te

Hydroquin​onecarbox​ylate

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(Details...) Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

149357_AL​DRICH

39319_FLU​KA

AI3-60431

AIDS002955

AIDS-0029​55

AIDS027706

AIDS-0277​06

BRN 22091​19

C00628

CHEBI:171​89

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(Details...) Predicted Properties
LogP: ACD/LogP: 1.56
ALOGPS: 1.23 		# of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): -1.46 ACD/LogD (pH 7.4): -1.59
ACD/BCF (pH 5.5): 1 ACD/BCF (pH 7.4): 1
ACD/KOC (pH 5.5): 1 ACD/KOC (pH 7.4): 1
#H bond acceptors: 4 #H bond donors: 3
#Freely Rotating Bonds: 3 Polar Surface Area: 44.76 Å2
Index of Refraction: 1.67 Molar Refractivity: 36.94 cm3
Molar Volume: 98.8 cm3 Polarizability: 14.64 10-24cm3
Surface Tension: 84.2 dyne/cm Density: 1.559 g/cm3
Flash Point: 214 °C Enthalpy of Vaporization: 69.45 kJ/mol
Boiling Point: 406.9 °C at 760 mmHg Vapour Pressure: 2.38E-07 mmHg at 25°C
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.76
    Log Kow (Exper. database match) =  1.74
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-007  (Modified Grain method)
    MP  (exp database):  199.5 deg C
    Subcooled liquid VP: 2.26E-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):  9034
       log Kow used: 1.74 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2381.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid
       Salicylic Acid-acid
       Quinone/Hydroquinone-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-012  atm-m3/mole
   Group Method:   6.89E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.340E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (exp database)
  Log Kaw used:  -10.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.958
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0827
   Biowin2 (Non-Linear Model)     :   0.9937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0592  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7125  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7837
   Biowin6 (MITI Non-Linear Model):   0.8651
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9768
 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):  0.00301 Pa (2.26E-005 mm Hg)
  Log Koa (Koawin est  ): 11.958
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000996 
       Octanol/air (Koa) model:  0.223 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0347 
       Mackay model           :  0.0738 
       Octanol/air (Koa) model:  0.947 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.2953 E-12 cm3/molecule-sec
      Half-Life =     1.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.808 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0542 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.81
      Log Koc:  1.589 

 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: 1.74 (expkow database)

 Volatilization from Water:
    Henry LC:  1.48E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.911E+008  hours   (2.046E+007 days)
    Half-Life from Model Lake : 5.358E+009  hours   (2.232E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       3.75e-005       27.6         1000       
   Water     26              360          1000       
   Soil      74              720          1000       
   Sediment  0.072           3.24e+003    0          
     Persistence Time: 680 hr