ChemSpider 2D Image | Bromodeoxyuridine | C9H11BrN2O5

Bromodeoxyuridine

  • Molecular FormulaC9H11BrN2O5
  • Average mass307.098 Da
  • Monoisotopic mass305.985138 Da
  • ChemSpider ID5813
  • defined stereocentres - 3 of 3 defined stereocentres


More details:



Featured data source



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

(+)-5-BROMO-2'-DEOXYURIDINE
200-415-9 [EINECS]
4-24-00-01234 [Beilstein]
59-14-3 [RN]
5-BrdU
5-Brom-2'-desoxyuridin [German] [ACD/IUPAC Name]
5-Bromo-2`-deoxyuridine
5-Bromo-2′-deoxyuridine
5-Bromo-2'-deoxyuridine [ACD/IUPAC Name]
More...

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

DRG 0309 [DBID]
16880_FLUKA [DBID]
858811_ALDRICH [DBID]
AIDS023078 [DBID]
AIDS-023078 [DBID]
B5002_SIGMA [DBID]
B9285_SIGMA [DBID]
BR-44014 [DBID]
BRN 0030395 [DBID]
CCRIS 4693 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-21798]
    • Safety:

      20/21/22 Novochemy [NC-21798]
      20/21/36/37/39 Novochemy [NC-21798]
      36/37 Alfa Aesar H27260
      68 Alfa Aesar H27260
      Danger Biosynth W-203214
      GHS07; GHS09 Novochemy [NC-21798]
      GHS08 Biosynth W-203214
      H332; H403 Novochemy [NC-21798]
      H340; H361 Biosynth W-203214
      H341 Alfa Aesar H27260
      IRRITANT Matrix Scientific 090312
      P201; P281; P308+P313 Biosynth W-203214
      P281-P201-P202-P308+P313-P405-P501a Alfa Aesar H27260
      P301+P310; P337+P313 Novochemy [NC-21798]
      R52/53 Novochemy [NC-21798]
      Warning Alfa Aesar H27260
      Warning Novochemy [NC-21798]
    • Chemical Class:

      A pyrimidine 2'-deoxyribonucleoside compound having 5-bromouracil as the nucleobase. ChEBI CHEBI:472552
    • Bio Activity:

      5-BrdU(BRDU) is a thymidine analogue which is incorporated into DNA; 5-BrdU is routinely and extensively used to measure DNA synthesis and to label dividing cells. MedChem Express http://www.medchemexpress.com/y-320.html, HY-15910
      5-BrdU(BRDU) is a thymidine analogue which is incorporated into DNA; 5-BrdU is routinely and extensively used to measure DNA synthesis and to label dividing cells. Consequently 5-BrdU is used to study cell signaling and other processes that induce cell proliferation. MedChem Express HY-15910
      Antineoplastic; Zerenex Molecular [ZBioX-0289]
      Biochemicals and Molecular Biology Tocris Bioscience 5015
      Cell Cycle/DNA Damage MedChem Express HY-15910
      Cell Cycle/DNA Damage; MedChem Express HY-15910
      Nucleoside antimetabolite/analog MedChem Express HY-15910
      Reagents Tocris Bioscience 5015
      Synthetic thymidine analog; incorporated into DNA during replication. Used in assays for cell proliferation. Tocris Bioscience 5015
      Synthetic thymidine analog; used for cell proliferation assays Tocris Bioscience 5015

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.652
Molar Refractivity: 58.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.81
ACD/LogD (pH 5.5): -0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.63
ACD/LogD (pH 7.4): -0.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.13
Polar Surface Area: 99 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 79.6±3.0 dyne/cm
Molar Volume: 161.2±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) =  -0.80
    Log Kow (Exper. database match) =  -0.29
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-014  (Modified Grain method)
    MP  (exp database):  192.5 deg C
    Subcooled liquid VP: 9.64E-013 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):  966.6
       log Kow used: -0.29 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.023E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.29  (exp database)
  Log Kaw used:  -16.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5253
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8607  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6892  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3317
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1542
 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):  1.29E-010 Pa (9.64E-013 mm Hg)
  Log Koa (Koawin est  ): 15.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33E+004 
       Octanol/air (Koa) model:  2E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.1772 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.883 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.024500 E-17 cm3/molecule-sec
      Half-Life =    46.775 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.29 (expkow database)

 Volatilization from Water:
    Henry LC:  1.54E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.662E+014  hours   (2.776E+013 days)
    Half-Life from Model Lake : 7.268E+015  hours   (3.028E+014 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       1.49e-005       3.75         1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 581 hr




                    

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