ChemSpider 2D Image | Hydrochlorothiazide | C7H8ClN3O4S2

Hydrochlorothiazide

  • Molecular FormulaC7H8ClN3O4S2
  • Average mass297.739 Da
  • Monoisotopic mass296.964478 Da
  • ChemSpider ID3513

More details:



Featured data source



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1,1-Dioxyde de 6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide [French] [ACD/IUPAC Name]
200-403-3 [EINECS]
200-659-6 [EINECS]
2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3,4-dihydro-, 1,1-dioxide [ACD/Index Name]
58-93-5 [RN]
6-Chlor-3,4-dihydro-2H-1,2,4-benzothiadiazin-7-sulfonamid-1,1-dioxid [German] [ACD/IUPAC Name]
6-Chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide [ACD/IUPAC Name]
6-Chloro-7-sulfamyl-3,4-dihydro-1,2,4-benzothiadiazine 1,1-dioxide
Aquazide H [Trade name]
Chlorsulfonamidodihydrobenzothiadiazine dioxide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0J48LPH2TH [DBID]
841 [DBID]
DK9100000 [DBID]
AF-614/30832002 [DBID]
AIDS124817 [DBID]
AIDS-124817 [DBID]
BAS 00371709 [DBID]
BRN 0625101 [DBID]
CCRIS 2082 [DBID]
D00340 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white crystalline powder OU Chemical Safety Data (No longer updated) More details
    • Stability:

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 OU Chemical Safety Data (No longer updated) More details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

      Organic Compound; Organochloride; Amine; Amide; Drug; Food Toxin; Antihypertensive Agent; Diuretic; Metabolite; Synthetic Compound; Sodium Chloride Symporter Inhibitor Toxin, Toxin-Target Database T3D4781
      ORL-MUS LD50 3080 mg kg-1, IPR-MUS LD50 578 mg kg-1, IVN-MUS LD50 590 mg kg-1, IPR-RAT LD50 234 mg kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      C03AA03 Wikidata Q423930
      Safety glasses. OU Chemical Safety Data (No longer updated) More details
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar B22093
    • Target Organs:

      Carbonic anhydrase inhibitor;Potassium Channel TargetMol T1449
    • Chemical Class:

      A benzothiadiazine that is 3,4-dihydro-2<element>H</element>-1,2,4-benzothiadiazine 1,1-dioxide substituted by a chloro group at position 6 and a sulfonamide at 7. It is diuretic used for the treatmen t of hypertension and congestive heart failure. ChEBI CHEBI:5778
      A benzothiadiazine that is 3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide substituted by a chloro group at position 6 and a sulfonamide at 7. It is diuretic used for the treatmen; t of hypertension and congestive heart failure. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5778
      A benzothiadiazine that is 3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide substituted by a chloro group at position 6 and a sulfonamide at 7. It is diuretic used for the treatment of hypertension a nd congestive heart failure. ChEBI CHEBI:5778
    • Bio Activity:

      CA;Calcium-activated potassium channel TargetMol T1449
      Hydrochlorothiazide is a diuretic drug of the thiazide class. MedChem Express http://www.medchemexpress.com/glipizide.html, HY-B0252
      Membrane Transporter/Ion Channel; Metabolism TargetMol T1449
      Others MedChem Express HY-B0252

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

Density: 1.7±0.1 g/cm3
Boiling Point: 577.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 302.7±32.9 °C
Index of Refraction: 1.632
Molar Refractivity: 62.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.07
ACD/LogD (pH 5.5): 0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.07
ACD/LogD (pH 7.4): -0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 23.26
Polar Surface Area: 135 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 62.0±3.0 dyne/cm
Molar Volume: 175.8±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) =  -0.10
    Log Kow (Exper. database match) =  -0.07
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-010  (Modified Grain method)
    MP  (exp database):  274 deg C
    Subcooled liquid VP: 9.87E-008 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):  1292
       log Kow used: -0.07 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  722 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1178e+005 mg/L
    Wat Sol (Exper. database match) =  722.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.39E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.397E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.07  (exp database)
  Log Kaw used:  -9.746  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.676
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1896
   Biowin2 (Non-Linear Model)     :   0.0058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1997  (months      )
   Biowin4 (Primary Survey Model) :   3.1445  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2890
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1549
 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):  1.32E-005 Pa (9.87E-008 mm Hg)
  Log Koa (Koawin est  ): 9.676
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.228 
       Octanol/air (Koa) model:  0.00116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.892 
       Mackay model           :  0.948 
       Octanol/air (Koa) model:  0.0852 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.1533 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.562 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.92 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  79.59
      Log Koc:  1.901 

 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: -0.07 (expkow database)

 Volatilization from Water:
    Henry LC:  4.39E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.301E+008  hours   (9.588E+006 days)
    Half-Life from Model Lake :  2.51E+009  hours   (1.046E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00445         3.12         1000       
   Water     49              1.44e+003    1000       
   Soil      50.9            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.16e+003 hr




                    

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