ChemSpider 2D Image | Chlorothiazide | C7H6ClN3O4S2

Chlorothiazide

  • Molecular FormulaC7H6ClN3O4S2
  • Average mass295.723 Da
  • Monoisotopic mass294.948822 Da
  • ChemSpider ID2619

More details:



Featured data source



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

1,1-Dioxyde de 6-chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide [French] [ACD/IUPAC Name]
200-404-9 [EINECS]
4H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-, 1,1-dioxide [ACD/Index Name]
58-94-6 [RN]
636
6-Chlor-2H-1,2,4-benzothiadiazin-7-sulfonamid-1,1-dioxid [German] [ACD/IUPAC Name]
6-Chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide [ACD/IUPAC Name]
6-chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide-1,1-dioxyde [French]
77W477J15H
chlorothiazide [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS047885 [DBID]
AIDS-047885 [DBID]
C07461 [DBID]
C4911_SIGMA [DBID]
CCRIS 5999 [DBID]
D00519 [DBID]
DivK1c_000675 [DBID]
EU-0100254 [DBID]
HSDB 3030 [DBID]
KBio1_000675 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white crystalline powder Oxford University Chemical Safety Data (No longer updated) More details
      WHITE POWDER NIH Clinical Collection [SMR000058429]
    • Stability:

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 Oxford University Chemical Safety Data (No longer updated) More details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

      ORL-MUS LD50 8000 mg kg-1, IPR-RAT LD50 1386 mg kg-1, IPR-MUS LD50 1400 mg kg-1, IVN-MUS LD50 940 mg kg-1, IVN-DOG LD50 1000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      C03AA04 Wikidata Q2603363
      Danger Biosynth W-105353
      GHS08 Biosynth W-105353
      H317; H334 Biosynth W-105353
      P261; P280; P342+P311 Biosynth W-105353
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
    • Target Organs:

      Carbonic anhydrase inhibitor TargetMol T0677
    • Chemical Class:

      4<element>H</element>-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position is substituted by chlorine and that at position 7 is substituted by a sulfonamide group. A diuretic, it is us ed for treatment of oedema and hypertension. ChEBI CHEBI:3640
    • Compound Source:

      synthetic Microsource [01500180]
    • Bio Activity:

      CA TargetMol T0677
      Chlorothiazide is a diuretic and antihypertensive. MedChem Express http://www.medchemexpress.com/l-_-_-_alpha_-methyldopa-hydrochloride.html, HY-B0224
      Chlorothiazide is a diuretic and antihypertensive. (IC50=3.8 mM);Target: Chlorothiazide sodium (Diuril) is a diuretic used within the hospital setting or for personal use to manage excess fluid associated with congestive heart failure. It is also used as an antihypertensive. Most often taken in pill form, it is usually taken orally once or twice a day. In the ICU setting, chlorothiazide is given to diurese a patient in addition to furosemide (Lasix). Working in a separate mechanism than furosemide, and absorbed enterically as a reconstituted suspension administered through a nasogastric tube (NG tube), the two drugs potentiate one another. MedChem Express HY-B0224
      Metabolism TargetMol T0677
      Others MedChem Express HY-B0224

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

Density: 2.0±0.1 g/cm3
Boiling Point: 608.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.4±3.0 kJ/mol
Flash Point: 322.0±34.3 °C
Index of Refraction: 1.801
Molar Refractivity: 61.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.18
ACD/LogD (pH 5.5): -0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 23.09
ACD/LogD (pH 7.4): -0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.14
Polar Surface Area: 135 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 96.6±7.0 dyne/cm
Molar Volume: 144.5±7.0 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) =  -0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-011  (Modified Grain method)
    Subcooled liquid VP: 3.29E-009 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):  1206
       log Kow used: -0.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  515.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.743E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.02  (KowWin est)
  Log Kaw used:  -9.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.761
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1906
   Biowin2 (Non-Linear Model)     :   0.0060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2041  (months      )
   Biowin4 (Primary Survey Model) :   3.1474  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2903
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0046
 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):  4.39E-007 Pa (3.29E-009 mm Hg)
  Log Koa (Koawin est  ): 9.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.84 
       Octanol/air (Koa) model:  0.00142 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.4136 E-12 cm3/molecule-sec
      Half-Life =     0.551 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.611 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  105.9
      Log Koc:  2.025 

 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: -0.02 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.486E+008  hours   (1.036E+007 days)
    Half-Life from Model Lake : 2.712E+009  hours   (1.13E+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       0.0183          13.2         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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