ChemSpider 2D Image | Droperidol | C22H22FN3O2

Droperidol

  • Molecular FormulaC22H22FN3O2
  • Average mass379.427 Da
  • Monoisotopic mass379.169617 Da
  • ChemSpider ID3056

More details:



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1-(4-Fluorophenyl)-4-[4-(2-hydroxy-1H-benzimidazol-1-yl)-3,6-dihydro-1(2H)-pyridinyl]-1-butanone [ACD/IUPAC Name]
1-(4-Fluorophényl)-4-[4-(2-hydroxy-1H-benzimidazol-1-yl)-3,6-dihydro-1(2H)-pyridinyl]-1-butanone [French] [ACD/IUPAC Name]
1-(4-fluorophenyl)-4-[4-(2-hydroxy-1H-benzimidazol-1-yl)-3,6-dihydropyridin-1(2H)-yl]butan-1-one
1-(4-Fluorphenyl)-4-[4-(2-hydroxy-1H-benzimidazol-1-yl)-3,6-dihydro-1(2H)-pyridinyl]-1-butanon [German] [ACD/IUPAC Name]
1-{1-[4-(4-Fluorophenyl)-4-oxobutyl]-1,2,3,6-tetrahydro-4-pyridinyl}-1,3-dihydro-2H-benzimidazol-2-one [ACD/IUPAC Name]
1-{1-[4-(4-Fluorophényl)-4-oxobutyl]-1,2,3,6-tétrahydro-4-pyridinyl}-1,3-dihydro-2H-benzimidazol-2-one [French] [ACD/IUPAC Name]
1-{1-[4-(4-Fluorophenyl)-4-oxobutyl]-1,2,3,6-tetrahydropyridin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one
1-{1-[4-(4-fluorophényl)-4-oxobutyl]-1,2,3,6-tétrahydropyridin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one [French]
1-{1-[4-(4-Fluorphenyl)-4-oxobutyl]-1,2,3,6-tetrahydro-4-pyridinyl}-1,3-dihydro-2H-benzimidazol-2-on [German] [ACD/IUPAC Name]
1-{1-[4-(4-Fluorphenyl)-4-oxobutyl]-1,2,3,6-tetrahydropyridin-4-yl}-1,3-dihydro-2H-benzimidazol-2-on
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

O9U0F09D5X [DBID]
AIDS127557 [DBID]
AIDS-127557 [DBID]
BRN 0579168 [DBID]
D00308 [DBID]
D1414_SIGMA [DBID]
DivK1c_000103 [DBID]
HSDB 3320 [DBID]
KBio1_000103 [DBID]
KBio2_001700 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1554
      GHS07 Biosynth W-105600
      H302 Biosynth W-105600
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1554
      N05AD08 Wikidata Q174259
      no pictogram Axon Medchem 1554
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1554
      Warning Biosynth W-105600
      Warning Axon Medchem 1554
    • Target Organs:

      Dopamine Receptor antagonist TargetMol T0990
    • Chemical Class:

      An organofluorine compound that is haloperidol in which the hydroxy group has been eliminated with the introduction of a double bond in the piperidine ring, and the 4-chlorophenyl group has been repla ced by a benzimidazol-2-on-1-yl group. It is used in the management of chemotherapy-induced nausea and vomiting, and in conjunction with an opioid analgesic such as fentanyl to maintain the patient in a calm state of neuroleptanalgesia with indifference to surroundings but still able to cooperate with the surgeon. ChEBI CHEBI:4717
    • Drug Status:

      approved BIONET-Key Organics HS-0065
    • Compound Source:

      synthetic Microsource [01501002]
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 5858
      D2 receptor antagonist Tocris Bioscience 5858
      D2 receptor antagonist. Also exhibits affinity for 5-HT, ?-adrenergic and histamine receptors,and hERG channels. Antipsychotic and antiemetic. Tocris Bioscience 5858
      D2 receptor antagonist. Also exhibits affinity for 5-HT, alpha-adrenergic and histamine receptors,and hERG channels. Antipsychotic and antiemetic. Tocris Bioscience 5858
      D2 Receptors Tocris Bioscience 5858
      D2DR TargetMol T0990
      Dopamine Receptor MedChem Express HY-B1240
      Dopamine Receptors Tocris Bioscience 5858
      Droperidol is a Dopamine-2 Receptor Antagonist. MedChem Express http://www.medchemexpress.com/Dihydrostreptomycin-sulfate.html, HY-B1240
      Droperidol is a Dopamine-2 Receptor Antagonist. ;Target: D2DRDroperidol is a butyrophenone, with anti-emetic, sedative and anti-anxiety properties. MedChem Express HY-B1240
      GPCR/G protein MedChem Express HY-B1240
      GPCR/G protein; Neuronal Signaling; MedChem Express HY-B1240
      Neuroscience TargetMol T0990
  • Gas Chromatography
    • Retention Index (Kovats):

      3089 (estimated with error: 89) NIST Spectra mainlib_247071, replib_248761, replib_379548
      3402 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 280 C; CAS no: 548732; Active phase: SE-30; Carrier gas: N2; Substrate: 1% se-30 on Anachrom ABS(80-100mesh); Data type: Kovats RI; Authors: Musumarra, G.; Scarlata, G.; Romano, G.; Cappello, G.; Clementi, S.; Giulietti, G., Qualitative organic analysis. Part 2. Identification of drugs by principal components analysis of standardized TLC data in four eluent systems and of retention indices on SE 30, J. Anal. Toxicol., 11, 1987, 154-163.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      3430 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 548732; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      3376 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 260 C; CAS no: 548732; Active phase: OV-1; Substrate: Supelcoport (100-120 mesh); Data type: Normal alkane RI; Authors: Courtot, D., Research and identification of tranquillizers - use of retention index, J. Sports Med., 10, 1976, 143-146.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.614
Molar Refractivity: 104.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 3.66
ACD/KOC (pH 5.5): 23.03
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 161.84
ACD/KOC (pH 7.4): 1019.23
Polar Surface Area: 53 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 298.8±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) =  3.46
    Log Kow (Exper. database match) =  3.50
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-010  (Modified Grain method)
    MP  (exp database):  145.75 deg C
    Subcooled liquid VP: 3.2E-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):  4.206
       log Kow used: 3.50 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9419 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.267E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (exp database)
  Log Kaw used:  -12.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4415
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6764  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0035  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0870
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7497
 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):  4.27E-007 Pa (3.2E-009 mm Hg)
  Log Koa (Koawin est  ): 16.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.03 
       Octanol/air (Koa) model:  7.14E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.2267 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.716 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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    :  2.622E+004
      Log Koc:  4.419 

 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 = 1.155 (BCF = 14.29)
       log Kow used: 3.50 (expkow database)

 Volatilization from Water:
    Henry LC:  2.66E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.287E+011  hours   (1.786E+010 days)
    Half-Life from Model Lake : 4.677E+012  hours   (1.949E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       2.18e-007       1.03         1000       
   Water     4.81            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.523           3.89e+004    0          
     Persistence Time: 7.58e+003 hr




                    

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