ChemSpider 2D Image | chlortalidone | C14H11ClN2O4S

chlortalidone

  • Molecular FormulaC14H11ClN2O4S
  • Average mass338.766 Da
  • Monoisotopic mass338.012817 Da
  • ChemSpider ID2631

More details:

Featured data source
The Merck Index Online

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

(±)-Chlorthalidone
(±)-Hygroton
201-022-5 [EINECS]
2-Chlor-5-(1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl)benzolsulfonamid [German] [ACD/IUPAC Name]
2-chloro-5-(1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl)benzene-1-sulfonamide
2-Chloro-5-(1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl)benzenesulfonamide [ACD/IUPAC Name]
2-Chloro-5-(1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl)benzènesulfonamide [French] [ACD/IUPAC Name]
2-Chloro-5-(1-hydroxy-3-oxoisoindolin-1-yl)benzenesulfonamide
2-Chloro-5-(3-hydroxy-1-oxoisoindolin-3-yl)benzenesulfonamide
77-36-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1125 [DBID]
Q0MQD1073Q [DBID]
UNII:Q0MQD1073Q [DBID]
0953RA202M [DBID]
A3836/0162845 [DBID]
BG985RL8SP [DBID]
BRN 0312295 [DBID]
C2775_SIGMA [DBID]
CHEBI:3654 [DBID]
D00272 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      C03BA04 Wikidata Q425289

    • Target Organs:

      Sodium Channel inhibitor TargetMol T1091

    • Bio Activity:

      Chlorthalidone is a thiazide-like diuretic used to treat hypertension. MedChem Express
      Chlorthalidone is a thiazide-like diuretic used to treat hypertension.; IC50 Value: ; Target: Na+/Cl- Cotransporter; in vitro: Chlorthalidone increases the excretion of sodium, chloride, and water into the renal lumen by inhibiting sodium ion transport across the renal tubular epithelium. MedChem Express HY-15833
      Chlorthalidone is a thiazide-like diuretic used to treat hypertension.;IC50 Value: ;Target: Na+/Cl- Cotransporter;In vitro: Chlorthalidone increases the excretion of sodium, chloride, and water into the renal lumen by inhibiting sodium ion transport across the renal tubular epithelium. Its primary site of action is in the cortical diluting segment of the ascending limb of the loop of Henle. By increasing the delivery of sodium to the distal renal tubule, chlorthalidone indirectly increases potassium excretion via the sodium-potassium exchange mechanism (i.e. apical ROMK/Na channels coupled with basolateral NKATPases) [1, 2].;In vivo: Chlorthalidone treatment resulted in a 90.1 per cent decrease from predicted rates and both dosages yielded similar results. When the treatments were compared chlorthalidone was significantly better than the placebo or magnesium hydroxide (p less than 0.01) [3]. Chlorthalidone, 25 mg daily, was at least as effective for hypertension as 50 and 75 mg wi MedChem Express HY-15833
      Membrane Tranporter/Ion Channel MedChem Express HY-15833
      Membrane Tranporter/Ion Channel; MedChem Express HY-15833
      Membrane Transporter/Ion Channel TargetMol T1091
      Na+/Ca2+ Exchanger TargetMol T1091
      Na+/Cl- cotransporter MedChem Express HY-15833
  • Gas Chromatography

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.694
Molar Refractivity: 81.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.74
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.22
ACD/KOC (pH 5.5): 40.02
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.21
ACD/KOC (pH 7.4): 39.77
Polar Surface Area: 118 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 72.7±3.0 dyne/cm
Molar Volume: 211.6±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) =  1.01
    Log Kow (Exper. database match) =  0.85
       Exper. Ref:  Berthod,A et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-014  (Modified Grain method)
    MP  (exp database):  239 deg C
    Subcooled liquid VP: 2.66E-012 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):  1361
       log Kow used: 0.85 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  120 mg/L (20 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1895.8 mg/L
    Wat Sol (Exper. database match) =  120.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.09E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.258E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (exp database)
  Log Kaw used:  -15.604  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.454
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4301
   Biowin2 (Non-Linear Model)     :   0.0547
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9776  (months      )
   Biowin4 (Primary Survey Model) :   3.2456  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0377
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1363
 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):  3.55E-010 Pa (2.66E-012 mm Hg)
  Log Koa (Koawin est  ): 16.454
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.46E+003 
       Octanol/air (Koa) model:  6.98E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.9078 E-12 cm3/molecule-sec
      Half-Life =     1.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.955 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  209.2
      Log Koc:  2.320 

 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: 0.85 (expkow database)

 Volatilization from Water:
    Henry LC:  6.09E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.769E+014  hours   (7.373E+012 days)
    Half-Life from Model Lake :  1.93E+015  hours   (8.043E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       3.38e-005       25.9         1000       
   Water     44.9            1.44e+003    1000       
   Soil      55              2.88e+003    1000       
   Sediment  0.0934          1.3e+004     0          
     Persistence Time: 1.25e+003 hr

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