ChemSpider 2D Image | Hydroxyurea | CH4N2O2

Hydroxyurea

  • Molecular FormulaCH4N2O2
  • Average mass76.055 Da
  • Monoisotopic mass76.027275 Da
  • ChemSpider ID3530

More details:



Featured data source



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

127-07-1 [RN]
1991
1-Hydroxyharnstoff [German] [ACD/IUPAC Name]
1-Hydroxyurea [ACD/IUPAC Name]
1-Hydroxyurée [French] [ACD/IUPAC Name]
204-821-7 [EINECS]
hidroxicarbamida [Spanish] [INN]
hydroxycarbamide [INN] [Wiki]
hydroxycarbamide [French] [INN]
hydroxycarbamidum [Latin] [INN]
More...

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

55291_FLUKA [DBID]
AI3-51139 [DBID]
AIDS006310 [DBID]
AIDS-006310 [DBID]
Bio1_000451 [DBID]
Bio1_000940 [DBID]
Bio1_001429 [DBID]
BRN 1741548 [DBID]
C07044 [DBID]
CCRIS 958 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      46-61 Alfa Aesar A10831
      53-20-36-45 Alfa Aesar A10831
      Danger Alfa Aesar A10831
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A10831
      H340 H360 LKT Labs [H9715]
      H340-H360 Alfa Aesar A10831
      IRRITANT Matrix Scientific 086055
      L01XX05 Wikidata Q212272
      Mut., Repr., T LKT Labs [H9715]
      P281-P201-P202-P308+P313-P405-P501a Alfa Aesar A10831
      R46;R61 LKT Labs [H9715]
      T Abblis Chemicals AB1009531
      Toxic/Moisture Sensitive SynQuest 4153-1-05
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A10831
    • Target Organs:

      DNA/RNA Synthesis inhibitor TargetMol T0676
    • Chemical Class:

      A member of the class of ureas that is urea in which one of the hydrogens is replaced by a hydroxy group. An antineoplastic used in the treatment of chronic myeloid leukaemia as well as for sickle-cel l disease. ChEBI CHEBI:44423
    • Compound Source:

      synthetic Microsource [01500344]
    • Bio Activity:

      DNA Damage/DNA Repair TargetMol T0676
      DNA/RNA Synthesis MedChem Express HY-B0313
      DNA/RNA Synthesis TargetMol T0676
      Hydroxyurea is an antineoplastic agent that inhibits DNA synthesis through the inhibition of ribonucleoside diphosphate reductase. MedChem Express
      Hydroxyurea is an antineoplastic agent that inhibits DNA synthesis through the inhibition of ribonucleoside diphosphate reductase.; Target: DNA/RNA Synthesis; Hydroxyurea(Cytodrox) is an antineoplastic agent that inhibits DNA synthesis through the inhibition of ribonucleoside diphosphate reductase. MedChem Express HY-B0313
      Hydroxyurea is an antineoplastic agent that inhibits DNA synthesis through the inhibition of ribonucleoside diphosphate reductase.;Target: DNA/RNA SynthesisHydroxyurea(Cytodrox) is an antineoplastic agent that inhibits DNA synthesis through the inhibition of ribonucleoside diphosphate reductase. Hydroxyurea is converted to a free radical nitroxide (NO) in vivo, and transported by diffusion into cells where it quenches the tyrosyl free radical at the active site of the M2 protein subunit of ribonucleotide reductase, inactivating the enzyme. The entire replicase complex, including ribonucleotide reductase, is inactivated and DNA synthesis is selectively inhibited, producing cell death in S phase and synchronization of the fraction of cells that survive. Repair of DNA damaged by chemicals or irradiation is also inhibited by hydroxyurea, offering potential synergy between hydroxyurea and radiation or alkylating agents. Hydroxyurea also increases the level of fetal hemoglobin, leading t MedChem Express HY-B0313
      Others MedChem Express HY-B0313

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: 1.501
Molar Refractivity: 15.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.80
ACD/LogD (pH 5.5): -1.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.47
ACD/LogD (pH 7.4): -1.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.46
Polar Surface Area: 75 Å2
Polarizability: 6.1±0.5 10-24cm3
Surface Tension: 69.7±3.0 dyne/cm
Molar Volume: 52.2±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) =  -1.68
    Log Kow (Exper. database match) =  -1.80
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000295  (Modified Grain method)
    MP  (exp database):  141 deg C
    Subcooled liquid VP: 0.00439 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):  2.242e+005
       log Kow used: -1.80 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.42E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.317E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.80  (exp database)
  Log Kaw used:  -8.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.854
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7113
   Biowin2 (Non-Linear Model)     :   0.8731
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0311  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7380  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4859
   Biowin6 (MITI Non-Linear Model):   0.5818
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  0.585 Pa (0.00439 mm Hg)
  Log Koa (Koawin est  ): 6.854
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.13E-006 
       Octanol/air (Koa) model:  1.75E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000185 
       Mackay model           :  0.00041 
       Octanol/air (Koa) model:  0.00014 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0000 E-12 cm3/molecule-sec
      Half-Life =     5.348 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    64.176 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000297 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.098
      Log Koc:  0.908 

 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: -1.80 (expkow database)

 Volatilization from Water:
    Henry LC:  5.42E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.421E+006  hours   (3.925E+005 days)
    Half-Life from Model Lake : 1.028E+008  hours   (4.282E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.00128         128          1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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