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Search term: GVGLGOZIDCSQPN-PVHGPHFFBL
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Inherent Properties, Identifiers and References
ChemSpider ID: 4575379
Empirical Formula: C21H23NO5
Molecular Weight: 369.411
Nominal Mass: 369 Da
Average Mass: 369.411 Da
Monoisotopic Mass: 369.157623 Da
Systematic Name:
SMILES: O=C(O[C@H]2\C=C/[C@H]5[C@@H]4N(CC[C@@]51c3c(O[C@H]12)c(OC(=O)C)cc​c3C4)C)C
InChI: InChI=1/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)2​4)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2​,1-3H3/t14-,15+,17-,20-,21-/m0/s1
InChIKey: GVGLGOZIDCSQPN-PVHGPHFFBL
Std. InChI: InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)​24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H​2,1-3H3/t14-,15+,17-,20-,21-/m0/s1
Std. InChIKey: GVGLGOZIDCSQPN-PVHGPHFFSA-N
(Details...) Wikipedia Article(s)
Heroin, or diacetylmorphine (INN), also known as diamorphine (BAN), is a semi-synthetic opioid drug synthesized from morphine, a derivative of the opium poppy. It is the 3,6-diacetyl ester of morphine (di (two)-acetyl-morphine). The white crystalline form is commonly the hydrochloride salt diacetylmorphine hydrochloride, though often adulterated thus dulling the sheen and consistency from that to a matte white powder, which heroin freebase typically is. As with other opioids, heroin is used as both a pain-killer and a recreational drug and has an extremely high potential for abuse. Frequent and regular administration is associated with tolerance, moderate physical dependence, and severe psychological dependence. Internationally, heroin is controlled under Schedules I and IV of the Single Convention on Narcotic Drugs. It is illegal to manufacture, possess, or sell diacetylmorphine without a licence in Belgium, Denmark, Germany, Iran, India, the Netherlands, the United States, Australia, Canada, Ireland, Pakistan, the United Kingdom and Swaziland. Under the name diamorphine, it is a legally prescribed controlled drug in the United Kingdom. It is available for prescription to long-term users in the Netherlands, the United Kingdom, Switzerland, Germany and Denmark alongside psycho-social care, and a similar program is being campaigned for by liberal political parties in Norway. Read more... or Edit at Wikipedia...
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Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(5a,6a)-7​,8-Didehy​dro-4,5-e​poxy-17-m​ethylmorp​hinan-3,6​-diol Dia​cetate (E​ster)

(5alpha,6​alpha)-17​-Methyl-7​,8-didehy​dro-4,5-e​poxymorph​inan-3,6-​diyl diac​etate

209-217-7 [EINECS/ELINCS]

561-27-3 [RN]

7,8-Dihyd​ro-4,5a-e​poxy-17-m​ethylmorp​hinan-3,6​a-diol Di​acetate

ETA

H 102/09

H 104/83

H 105/22

H 113/75

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Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(Details...) Description

Molecules of Murder

Criminal Molecules and Classic Cases
Molecules of Murder

John Emsley (Author)
ISBN: 978-0-85404-965-3

Web Site: http://www.rsc.org/shop/books/2008/9780854049653.asp

Synopsis
Molecules of Murder is about infamous murderers and famous victims; about people like Harold Shipman, Alexander Litvinenko, Adelaide Bartlett, and Georgi Markov. Few books on poisons analyse these crimes from the viewpoint of the poison itself, doing so throws a new light on how the murders or attempted murders were carried out and ultimately how the perpetrators were uncovered and brought to justice
Chapter 4: Diamorphine and the Dr Jekyll of Hyde
(Details...) ACD/Labs Predicted Properties
ACD/LogP: 1.52 # of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5): ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5): ACD/KOC (pH 7.4):
#H bond acceptors: 6 #H bond donors: 0
#Freely Rotating Bonds: 4 Polar Surface Area: 65.07 Å2
Index of Refraction: 1.628 Molar Refractivity: 97.18 cm3
Molar Volume: 273.6 cm3 Polarizability: 38.52 10-24cm3
Surface Tension: 57.8 dyne/cm Density: 1.34 g/cm3
Flash Point: 251.9 °C Enthalpy of Vaporization: 75.99 kJ/mol
Boiling Point: 492.9 °C at 760 mmHg Vapour Pressure: 7.38E-10 mmHg at 25°C
MeSH
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.80
    Log Kow (Exper. database match) =  1.58
       Exper. Ref:  Avdeef,A et al. (1996)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.2E-008  (Modified Grain method)
    MP  (exp database):  173 deg C
    BP  (exp database):  272-274 @ 12 mm Hg deg C
    VP  (exp database):  7.59E-10 mm Hg at 25 deg C
    Subcooled liquid VP: 2.21E-008 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2152
       log Kow used: 1.58 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  600 mg/L (25 deg C)
        Exper. Ref:  SEIDELL,A (1941)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3565 mg/L
    Wat Sol (Exper. database match) =  600.00
       Exper. Ref:  SEIDELL,A (1941)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-012  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 6.15E-13  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.400E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (exp database)
  Log Kaw used:  -10.600  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  12.180
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7174
   Biowin2 (Non-Linear Model)     :   0.9918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0633  (months      )
   Biowin4 (Primary Survey Model) :   3.3398  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5422
   Biowin6 (MITI Non-Linear Model):   0.1017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8319
 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):  2.95E-006 Pa (2.21E-008 mm Hg)
  Log Koa (Koawin est  ): 12.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02 
       Octanol/air (Koa) model:  0.372 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.5868 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.559 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7182
      Log Koc:  3.856 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.741E-001  L/mol-sec
  Kb Half-Life at pH 8:      11.900  days   
  Kb Half-Life at pH 7:     118.997  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.517 (BCF = 3.285)
       log Kow used: 1.58 (expkow database)

 Volatilization from Water:
    Henry LC:  6.15E-013 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:  1.83E+009  hours   (7.624E+007 days)
    Half-Life from Model Lake : 1.996E+010  hours   (8.317E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       9.09e-006       0.617        1000       
   Water     32.8            1.44e+003    1000       
   Soil      67.1            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.54e+003 hr
(Details...) SimBioSys LASSO
Descriptors: 0, 0, 0, 0, 0, 0, 0, 7, 2, 0, 0, 0, 11, 2, 8, 2, 6, 4, 2, 0, 2, 0, 0, 0
CategoryTargetPDB CodeLASSO Score
Nuclear Hormone ReceptorsPPARg, peroxisome proliferator activated receptor1fm90.03
KinasesSRC, tyrosine kinase SRC2src0.01
Other EnzymesHMGR, hydroxymethylglutaryl-CoA reductase1hw80.01
Other EnzymesHIVPR, HIV protease1hpx0.01
MetalloenzymesPDE5, phosphodiesterase 51xp00.01
Nuclear Hormone ReceptorsMR, mineralocorticoid receptor2aa20.01
Other EnzymesAChE, acetylcholinesterase1eve0.01
Other EnzymesPARP, poly(ADP-ribose) polymerase1efy0.01
Other EnzymesPNP, purine nucleoside phosphorylase1b8o0.00
Other EnzymesAmpC, AmpC beta-lactamase1xgj0.00
Nuclear Hormone ReceptorsER, estrogen receptor; agonist1l2i0.00
Folate EnzymesDHFR, dihydrofolate reductase3dfr0.00
KinasesVEGFr2, vascular endothelial growth factor receptor1vr20.00
Other EnzymesGPB, glycogen phosphorylase1a8i0.00
KinasesFGFr1, fibroblast growth factor receptor kinase1agw0.00
Other EnzymesSAHH, S-adenosyl-homocysteine hydrolase1a7a0.00
MetalloenzymesACE, angiotensin-converting enzyme1o860.00
Other EnzymesInhA, enoyl ACP reductase1p440.00
Other EnzymesALR2, aldose reductase1ah30.00
KinasesCDK2, cyclindependent kinase 21ckp0.00
Other EnzymesCOX-1, cyclooxygenase-11p4g0.00
Nuclear Hormone ReceptorsAR, androgen receptor1xq20.00
Nuclear Hormone ReceptorsGR, glucocorticoid receptor1m2z0.00
Folate EnzymesGART, glycinamide ribonucleotide transformylase1c2t0.00
KinasesPDGFrb, platelet derived growth factor receptor kinaseN/A0.00
Nuclear Hormone ReceptorsER, estrogen receptor; antagonist3ert0.00
Serine ProteasesThrombin1ba80.00
KinasesTK, thymidine kinase1kim0.00
Other EnzymesNA, neuraminidase1a4g0.00
KinasesP38 MAP, P38 mitogen activated protein1kv20.00
KinasesHSP90, human heat shock protein 901uy60.00
Other EnzymesHIVRT, HIV reverse transcriptase1rt10.00
Nuclear Hormone ReceptorsRXRa, retinoic X receptor R1mvc0.00
Serine ProteasesFXa, factor Xa1f0r0.00
Other EnzymesCOX-2, cyclooxygenase-21cx20.00
KinasesEGFr, epidermal growth factor receptor1m170.00
MetalloenzymesCOMT, catechol O-methyltransferase1h1d0.00
MetalloenzymesADA, adenosine deaminase1stw0.00
Serine ProteasesTrypsin1bju0.00
Spectra
(Details...) Feedback
DateSeverityStatusFeedback
24/06/2007 19:45:17LowFixedA number of synonyms should be removed from this list or at least disconnected from Wikipedia.... Harry, Horse, Hairy, Noise, Stuff, Smack BOY
Verdict: The majority of "silly names", used on the street, have been removed.