ChemSpider 2D Image | Metolazone | C16H16ClN3O3S

Metolazone

  • Molecular FormulaC16H16ClN3O3S
  • Average mass365.835 Da
  • Monoisotopic mass365.060089 Da
  • ChemSpider ID4026

More details:



Featured data source



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

17560-51-9 [RN]
241-539-3 [EINECS]
2627
56436-32-9 [RN]
6-Quinazolinesulfonamide, 7-chloro-1,2,3,4-tetrahydro-2-methyl-3-(2-methylphenyl)-4-oxo- [ACD/Index Name]
7-Chlor-2-methyl-3-(2-methylphenyl)-4-oxo-1,2,3,4-tetrahydro-6-chinazolinsulfonamid [German] [ACD/IUPAC Name]
7-Chlor-2-methyl-3-(2-methylphenyl)-4-oxo-1,2,3,4-tetrahydrochinazolin-6-sulfonamid
7-Chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2,3,4-tetrahydro-6-quinazolinesulfonamide [ACD/IUPAC Name]
7-Chloro-2-méthyl-3-(2-méthylphényl)-4-oxo-1,2,3,4-tétrahydro-6-quinazolinesulfonamide [French] [ACD/IUPAC Name]
7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0965506 [DBID]
D00431 [DBID]
DivK1c_000275 [DBID]
HSDB 3367 [DBID]
KBio1_000275 [DBID]
KBio2_000936 [DBID]
KBio2_003504 [DBID]
KBio2_006072 [DBID]
KBioGR_000897 [DBID]
KBioSS_000936 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      C03BA08 Wikidata Q1169561
      P261; P262 Biosynth Q-201399
    • Target Organs:

      Sodium Channel inhibitor TargetMol T1585
    • Chemical Class:

      A quinazoline that consists of 1,2,3,4-tetrahydroquinazolin-4-one bearing additional methyl, 2-tolyl, sulfamyl and chloro substituents at positions 2, 3, 6 and 7 respectively. A quinazoline diuretic, with properties similar to thiazide diuretics. ChEBI CHEBI:64354
    • Compound Source:

      synthetic Microsource [02300325]
    • Bio Activity:

      Membrane Transporter/Ion Channel TargetMol T1585
      Metolazone(Zaroxolyn) is primarily used to treat congestive heart failure and high blood pressure. MedChem Express
      Metolazone(Zaroxolyn) is primarily used to treat congestive heart failure and high blood pressure.; Target: Others; Metolazone is a thiazide-like diuretic marketed under the brand names Zytanix from Zydus Cadila, Zaroxolyn, and Mykrox. MedChem Express HY-B0209
      Metolazone(Zaroxolyn) is primarily used to treat congestive heart failure and high blood pressure.;Target: Metolazone is a thiazide-like diuretic marketed under the brand names Zytanix from Zydus Cadila, Zaroxolyn, and Mykrox. It is primarily used to treat congestive heart failure and high blood pressure. Metolazone indirectly decreases the amount of water reabsorbed into the bloodstream by the kidney, so that blood volume decreases and urine volume increases. This lowers blood pressure and prevents excess fluid accumulation in heart failure. Metolazone is sometimes used together with loop diuretics such as furosemide or bumetanide, but these highly effective combinations can lead to dehydration and electrolyte abnormalities.Metolazone and the other thiazide diuretics inhibit the function of the sodium-chloride symporter, preventing sodium and chloride, and therefore water too, from leaving the lumen to enter the tubule cell. As a result, water remains in the lumen and is e MedChem Express HY-B0209
      Na+/Cl- symporter TargetMol T1585
      Others MedChem Express HY-B0209
  • Gas Chromatography

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

Density: 1.4±0.1 g/cm3
Boiling Point: 613.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 324.9±34.3 °C
Index of Refraction: 1.629
Molar Refractivity: 92.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.54
ACD/KOC (pH 5.5): 492.62
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.44
ACD/KOC (pH 7.4): 491.42
Polar Surface Area: 101 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 261.2±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-012  (Modified Grain method)
    MP  (exp database):  256 deg C
    Subcooled liquid VP: 1.18E-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):  133.1
       log Kow used: 1.84 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  60.3 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.451 mg/L
    Wat Sol (Exper. database match) =  60.30
       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 :   1.74E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.284E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -11.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4220
   Biowin2 (Non-Linear Model)     :   0.0552
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9201  (months      )
   Biowin4 (Primary Survey Model) :   3.1831  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2975
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3964
 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):  1.57E-007 Pa (1.18E-009 mm Hg)
  Log Koa (Koawin est  ): 12.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.1 
       Octanol/air (Koa) model:  2.39 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.3448 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.346 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2830
      Log Koc:  3.452 

 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 = 0.717 (BCF = 5.213)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.436E+009  hours   (2.682E+008 days)
    Half-Life from Model Lake : 7.021E+010  hours   (2.925E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.00265         2.69         1000       
   Water     26.9            1.44e+003    1000       
   Soil      73              2.88e+003    1000       
   Sediment  0.0894          1.3e+004     0          
     Persistence Time: 1.72e+003 hr




                    

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