ChemSpider 2D Image | chlorzoxazone | C7H4ClNO2

chlorzoxazone

  • Molecular FormulaC7H4ClNO2
  • Average mass169.565 Da
  • Monoisotopic mass168.993057 Da
  • ChemSpider ID2632

More details:



Featured data source



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

2(3H)-Benzoxazolone, 5-chloro- [ACD/Index Name]
202-403-9 [EINECS]
5-Chlor-1,3-benzoxazol-2(3H)-on [German] [ACD/IUPAC Name]
5-Chloro-1,3-benzoxazol-2(3H)-one [ACD/IUPAC Name]
5-Chloro-1,3-benzoxazol-2(3H)-one [French] [ACD/IUPAC Name]
5-chloro-2(3h)-benzoxazolone
748
95-25-0 [RN]
chlorzoxazone [BAN] [INN] [JAN] [Wiki]
chlorzoxazone [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-63119 [DBID]
C07931 [DBID]
C4397_SIGMA [DBID]
D00771 [DBID]
DivK1c_000895 [DBID]
EU-0100253 [DBID]
KBio1_000895 [DBID]
KBio2_000628 [DBID]
KBio2_003196 [DBID]
KBio2_005764 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      OFF-WHITE POWDER NIH Clinical Collection [SMR000058269]
    • Safety:

      22-36/37/38 Alfa Aesar B24507
      26-36/37 Alfa Aesar B24507
      GHS07 Biosynth W-100168
      H302; H315; H319; H335 Biosynth W-100168
      H302-H315-H319-H335 Alfa Aesar B24507
      Harmful/Irritant SynQuest 4H48-5-X4, 60045
      IRRITANT Matrix Scientific 062882
      M03BB03 Wikidata Q3294630
      P261; P305+P351+P338 Biosynth W-100168
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B24507
      TBC SynQuest 4H56-5-HZ
      Warning Alfa Aesar B24507
      Warning Biosynth W-100168
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B24507
      Xn Abblis Chemicals AB1004047
    • Target Organs:

      HSP inhibitor TargetMol T1650
    • Chemical Class:

      A member of the class of 1,3-benzoxazoles that is 1,3-benzoxazol-2-ol in which the hydrogen atom at position 5 is substituted by chlorine. A centrally acting muscle relaxant with sedative properties, it is used for the symptomatic treatment of painful muscle spasm. ChEBI CHEBI:3655
    • Drug Status:

      approved BIONET-Key Organics HG-0202
    • Compound Source:

      synthetic Microsource [01500188]
    • Bio Activity:

      Cell Cycle/Checkpoint TargetMol T1650
      Chlorzoxazone is a centrally acting muscle relaxant used to treat muscle spasm and the resulting pain or discomfort. MedChem Express HY-B1462
      Chlorzoxazone is a centrally acting muscle relaxant used to treat muscle spasm and the resulting pain or discomfort. It acts on the spinal cord by depressing reflexes.Chlorzoxazone is currently being used as a marker substrate in vitro/vivo studies to quantify cytochrome P450 2E1 (CYP2E1) activity in humans. MedChem Express HY-B1462
      Cytochrome P450 MedChem Express HY-B1462
      HSP90 TargetMol T1650
      Metabolism/Protease MedChem Express HY-B1462
      Metabolism/Protease; MedChem Express HY-B1462
  • Gas Chromatography
    • Retention Index (Kovats):

      1598 (estimated with error: 89) NIST Spectra mainlib_239377, replib_6591, replib_246021, replib_379319, replib_247781
    • Retention Index (Normal Alkane):

      1728 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 95250; 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
      1752 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 70 0C (0.7 min) ^ 20 0C/min -> 140 0C ^ 10 0C/min -> 280 0C (4 min); CAS no: 95250; Active phase: NB-54; Carrier gas: He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Ojanpera, I.; Rasanen, I.; Vuori, E., Automated quantitative screening for acidic and neutral drugs in whole blood by dual-column capillary gas chromatography, J. Anal. Toxicol., 15, 1991, 204-208.) NIST Spectra nist ri
    • Retention Index (Linear):

      1714 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.75 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 160 C; End T: 280 C; End time: 12 min; CAS no: 95250; Active phase: SPB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Linear RI; Authors: Christ, D.W.; Noomano, P.; Rosas, M.; Rhone, D., Retention indices by wide-bore capillary gas chromatography with nitrogen-phosphorus detection, J. Anal. Toxicol., 12, 1988, 84-88.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.603
Molar Refractivity: 39.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 37.25
ACD/KOC (pH 5.5): 463.53
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 34.33
ACD/KOC (pH 7.4): 427.21
Polar Surface Area: 38 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 114.0±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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000234  (Modified Grain method)
    Subcooled liquid VP: 0.000991 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):  4674
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5742.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.117E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -5.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.337
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6350
   Biowin2 (Non-Linear Model)     :   0.4397
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6046  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6961  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1839
   Biowin6 (MITI Non-Linear Model):   0.0756
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6009
 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):  0.132 Pa (0.000991 mm Hg)
  Log Koa (Koawin est  ): 6.337
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27E-005 
       Octanol/air (Koa) model:  5.33E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000819 
       Mackay model           :  0.00181 
       Octanol/air (Koa) model:  4.27E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.2128 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.620 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.290830 E-17 cm3/molecule-sec
      Half-Life =     3.940 Days (at 7E11 mol/cm3)
      Half-Life =     94.571 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  112.5
      Log Koc:  2.051 

 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 = 0.311 (BCF = 2.046)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3316  hours   (138.2 days)
    Half-Life from Model Lake : 3.629E+004  hours   (1512 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.229           3.13         1000       
   Water     44.5            900          1000       
   Soil      55.2            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 654 hr




                    

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