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Search term: LFQSCWFLJHTTHZ-UHFFFAOYAB
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Ethanol, also called ethyl alcohol, pure alcohol, grain alcohol, or drinking alcohol, is a volatile, flammable, colorless liquid. It is a potent psychoactive drug, best known as the type of alcohol found in alcoholic beverages and in modern thermometers. Ethanol is one of the oldest recreational drugs. In common usage, it is often referred to simply as alcohol or spirits.
Ethanol is a straight-chain alcohol, and its molecular formula is C 2H 5OH. Its empirical formula is C2H 6O. An alternative notation is CH 3–CH 2–OH, which indicates that the carbon of a methyl group (CH 3–) is attached to the carbon of a methylene group (–CH 2–), which is attached to the oxygen of a hydroxyl group (–OH). It is a constitutional isomer of dimethyl ether. Ethanol is often abbreviated as EtOH, using the common organic chemistry notation of representing the ethyl group (C 2H 5) with Et.
The fermentation of sugar into ethanol is one of the earliest organic reactions employed by humanity. The intoxicating effects of ethanol consumption have been known since ancient times. In modern times, ethanol intended for industrial use is also produced from by-products of petroleum refining.
Ethanol has widespread use as a solvent of substances intended for human contact or consumption, including scents, flavorings, colorings, and medicines. In chemistry, it is both an essential solvent and a feedstock for the synthesis of other products. It has a long history as a fuel for heat and light, and more recently as a fuel for internal combustion engines.
Read more... or Edit at Wikipedia...
Links & References
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Kenneth E. Thummel and Danny D. Shen.
Peak Time, "Goodman & Gilman's The Pharmacological Basis of Therapeutics", 10/e, Ed. by Joel G. Hardman, Lee E. Limbird and Alfred Goodman Gilman, McGraw-Hill, pp. 1917-2023
'Peak-Time' values have been taken from the Table A-II-1 given in Appendix II of the above mentioned reference. These are in hours unless otherwise indicated. Users are requested to go through the comments associated with these values, which have been given as footnotes in the table. Only drugs that had 'Peak-Time' values indicated for them have been provided in the files here.
Structures (and values) for Clavulanate (1.3), Enoxaparin (3), Epoetin Alfa (SC: 18, IP:12), Etanercept (SC-SD:72(48-96)), Filgrastim (4-5.8), Heparin (3), Interferon Alfa (IM:3.8,SC:7.3), Interferon Beta (SC:1-8), Lithium (IR:0.5-3, SR:2-6), Mycophenolate (MPA: 1.1-2.2), Prednisolone (1.5+-0.5), Sargramostim (A,SC: 1-3, C,SC:1.5-4) and Streptokinase (0.9+-0.21) have not been provided here.
In all, 270 drugs and their 'Peak-Time' values are given in the files here.
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Kenneth E. Thummel and Danny D. Shen.
Urinary Excretion, "Goodman & Gilman's The Pharmacological Basis of Therapeutics", 10/e, Ed. by Joel G. Hardman, Lee E. Limbird and Alfred Goodman Gilman, McGraw-Hill, pp. 1917-2023
Urinary Excretion (%) values have been taken from the Table A-II-1 given in Appendix II of the above mentioned reference. Users are requested to go through the comments associated with these values, which have been given as footnotes in the table. Only drugs that had Urinary Excretion values indicated for them have been provided in the files here.
Structures (and values) for Alteplase (t-PA) (Low), Clavulanate (43+-14), Enoxaparin (43), Epoetin alfa (<3), Etanercept (Negligible), Heparin (Negligible), Lithium (95+-15), Mycophenolate (MPA: <1), Prednisolone (26+-9), Rapacuronium (6-22) and Streptokinase (0) have not been provided here.
In all, 297 drugs and their Urinary Excretion values (%) are given in the files here.
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Kenneth E. Thummel and Danny D. Shen.
Volume of Distribution, "Goodman & Gilman's The Pharmacological Basis of Therapeutics", 10/e, Ed. by Joel G. Hardman, Lee E. Limbird and Alfred Goodman Gilman, McGraw-Hill, pp. 1917-2023
'Volume of Distribution' values have been taken from the Table A-II-1 given in Appendix II of the above mentioned reference. These are in liters/kg units unless otherwise indicated. Users are requested to go through the comments associated with these values, which have been given as footnotes in the table. Only drugs that had 'Volume of Distribution' values indicated for them have been provided in the files here.
Structures (and values) for Alteplase (t-PA) (0.10+-0.01), Clavulanate (0.21+-0.05), Enoxaparin (0.12+-0.04), Epoetin Alfa (0.033+-0.013 (0.033-0.075)), Etanercept (0.11), Filgrastim (0.15), Heparin (0.058+-0.11) +- 0.1), Infliximab (0.043). Interferon Alfa (0.40+-0.19), Interferon Beta (2.9+-1.8), Lithium (0.66+-0.16), Mycophenolate (MPA: 3.6+-4), Prednisolone (0.42+-0.11), Rapacuronium (0.2-0.5), Sargramostim (A: -, C:2(0.4-18) liters/(m.m)) and Streptokinase (0.08+-0.04) have not been provided here.
In all, 284 drugs and their 'Volume of Distribution' values are given in the files here.
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Kenneth E. Thummel and Danny D. Shen.
Peak Concentration, "Goodman & Gilman's The Pharmacological Basis of Therapeutics", 10/e, Ed. by Joel G. Hardman, Lee E. Limbird and Alfred Goodman Gilman, McGraw-Hill, pp. 1917-2023
'Peak-Concentrations' values have been taken from the Table A-II-1 given in Appendix II of the above mentioned reference. The units are indicated along with the values. Users are requested to go through the comments associated with these values, which have been given as footnotes in the table.
Structures (and values) for Alteplase (t-PA) (973+-133 ng/ml), Clavulanate (2.8 micro g/ml), Enoxaparin (ACLM: 145+-45 ng/ml, BCLM: 414+-87 ng/ml), Epoetin Alfa (SC: 176+-75 U/l, IP: 375+-123 U/l), Etanercept (IV:2.32 micro-g/ml, SC-SD:1.2 micro-g/ml, SC-MD 3 micro-g/ml), Filgrastim (SC: 4 and 49 ng/ml), Heparin (70+-39 ng/ml), Infliximab (118 micro-g/ml), Interferon Alfa (IV: ~13 ng/ml, IM: 2.0 (1.5-2.6) ng/ml, SC: 1.7 (1.2-2.3) ng/ml), Interferon Beta (IV: 1491+-659 IU/ml, SC: 40+-20 IU/ml), Lithium (IR: 1-2 mM, SR: 0.7-1.2 mM), Mycophenolate (MPA: 8-19 micro-g/ml), Prednisolone (458+-150 ng/ml), Rapacuronium (6-20 micro-g/ml), Sargramostim (A, IV: 5ng/ml, A, SC: 1.5 ng/ml, C, IV: 100 ng/ml, C, SC: 10 ng/ml) and Streptokinase (188+-58 IU/ml) have not been provided here.
In all, 304 drugs and their 'Peak-Concentration' values are given in the files here.
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Kenneth E. Thummel and Danny D. Shen.
Clearance , "Goodman & Gilman's The Pharmacological Basis of Therapeutics", 10/e, Ed. by Joel G. Hardman, Lee E. Limbird and Alfred Goodman Gilman, McGraw-Hill, pp. 1917-2023
'Clearance' values have been taken from the Table A-II-1 given in Appendix II of the above mentioned reference. These are in (ml/min/kg) units unless otherwise indicated. Users are requested to go through the comments associated with these values, which have been given as footnotes in the table. Only drugs that had 'Clearance' values indicated for them have been provided in the files here.
Structures (and values) for Alteplase (t-PA) (10+-4), Clavulanate (3.6+-1.0), Enoxaparin (0.3+-0.1), Epoetin Alfa (0.047+-0.017 (0.047-0.092)), Etanercept (0.02), Filgrastim (0.5-0.7), Heparin (1/(0.65 + 0/0.008D) +- 0.1), Interferon Alfa (2.8+-0.6), Interferon Beta (13+-5), Lithium (0.35+-0.11), Mycophenolate (MM: 120-163, MPA: 2.5+-0.4), Prednisolone (1.0+-0.16), Rapacuronium (7-11), Sargramostim (A: 420 ml/min/(m.m), C:49(15-118) ml/min/(m.m)) and Streptokinase (1.7+-0.7) have not been provided here.
In all, 301 drugs and their 'Clearance' values are given in the files here.
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Kenneth E. Thummel and Danny D. Shen.
Percentage Oral Availability, "Goodman & Gilman's The Pharmacological Basis of Therapeutics", 10/e, Ed. by Joel G. Hardman, Lee E. Limbird and Alfred Goodman Gilman, McGraw-Hill, pp. 1917-2023
Availability (Oral) % have been taken from the Table A-II-1 given in Appendix II of the above mentioned reference. Users are requested to go through the comments associated with these values, which have been given as footnotes in the table. Only drugs that had Availability values indicated for them have been provided in the files here.
Structures (and values) for Clavulanate (75+-21), Enoxaparin (SC: 92), Epoetin alfa (SC: 22 (11-36), IP: 3 (1-7)), Etanercept (SC: 58), Filgrastim (SC: 49+-9), Interferon alfa (IM: 80-83, SC: 90), Interferon beta (SC: 51+-17), Lithium (100), Mycophenolate (MM: ~0, MPA: 94) and Prednisolone (82+-13) have not been provided here.
In all, 242 drugs and their Availability (Oral) % are given in the files here.
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The URL links to the dataset on QSAR world. 322 organic compounds, with fathead minnow acute toxicity as activity of interest, have been given in the paper.
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This URL links to the dataset on QSAR world
Compounds and their property with respect to crossing of the "Blood-Brain Barrier" (BBB) have been given in the paper.
In all 80 compounds with their BBB permabilty have been given in the files provided here. 45 "Cross" the BBB while 35 "Do Not Cross" the BBB
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Ulanovskaya et al..
Synthesis Enables Identification of the Cellular Target of Leucascandrolide A and Neopeltolide, Nature Chemical Biology, doi: 10.1038/nchembio.94, published online 30 May 2008.
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E. L. Willighagen, H. M. G. W. Denissen, R. Wehrens, and L. M. C. Buydens.
On the Use of 1H and 13C 1D NMR Spectra as QSPR Descriptors, J. Chem. Inf. Model., 46 (2), 487-494, 2006
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User Data
- experimental physchem properties
- miscellaneous
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
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1516-08-1
[RN]
213-128-9
[EINECS/ELINCS]
216-162-2
[EINECS/ELINCS]
925-93-9
[RN]
Absolute Alcohol
Alcohol (USP)
Alcohol, Absolute
Alcohol, Grain
Dehydrated alcohol
Etanolo
[Italian]
More...
Ethanol
éthanol
Ethanol (9CI)
Ethanol (JP15)
Ethanol absolute
Ethyl alc
Ethyl alcohol (6CI,7CI,8CI)
Ethylalcohol
[Wiki]
Ethylol
Etylowy alkohol
[Polish]
Ru-Tuss Liquid
Alcool etilico
Alkoholu etylowego
[Polish]
Cologne spirits
Ethicap
Hinetoless
Infinity Pure
Lux
Pyro
silent spirit
Thanol
121182-78-3
[RN]
1718733
[Beilstein]
1-hydroxyethane
200-578-6
[EINECS/ELINCS]
270-649-4
[EINECS/ELINCS]
64-17-5
[RN]
68475-56-9
[RN]
71076-86-3
[RN]
71329-38-9
[RN]
8000-16-6
[RN]
8013-52-3
[RN]
8024-45-1
[RN]
Absolute ethanol
ACE
ACY
Aethanol
Aethanol [German]
Aethylalkohol
Aethylalkohol [German]
alcohol
[Wiki]
Alcohol dehydrated
alcohol etilico
Alcohol, anhydrous
Alcohol, ethyl
alcohols
[Wiki]
alcool ethylique
Alcool ethylique [French]
Alcool etilico [Italian]
Algrain
Alkohol
Alkohol [German]
Alkoholu etylowego [Polish]
Anhydrol
bmse000297
C2H5OH
Cologne Spirit
D000431
Dehydrated ethanol
Denatured ethanol
EOH
EOX
Esumiru WK 88
Etanol
Etanolo [Italian]
Ethyl alcohol
Ethyl alcohol & water, 80%
Ethyl alcohol usp
Ethyl hydroxide
Ethylalcohol [Dutch]
EtOH
Etylowy alkohol [Polish]
Fermentation alcohol
Grain alcohol
hydroxyethane
[Wiki]
jaysol
Jaysol S
Methylated spirit
Methylcarbinol
Molasses alcohol
Potato alcohol
Ru-Tuss Hydrocodone Liquid
SD Alchol 23-hydrogen
Sekundasprit
spirit
[Wiki]
Spirits of wine
spiritus vini
SY Fresh M
Synasol
Tecsol
Tecsol C
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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ACD/LogP: |
-0.19
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# of Rule of 5 Violations: |
0
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ACD/LogD (pH 5.5): |
-0.19
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ACD/LogD (pH 7.4): |
-0.19
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ACD/BCF (pH 5.5): |
1
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ACD/BCF (pH 7.4): |
1
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ACD/KOC (pH 5.5): |
18.84
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ACD/KOC (pH 7.4): |
18.84
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#H bond acceptors: |
1
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#H bond donors: |
1
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#Freely Rotating Bonds: |
1
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Polar Surface Area: |
9.23
Å2
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|
Index of Refraction: |
1.354
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Molar Refractivity: |
12.84
cm3
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Molar Volume: |
59
cm3
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Polarizability: |
5.09
10-24cm3
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Surface Tension: |
22.3
dyne/cm
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Density: |
0.78
g/cm3
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Flash Point: |
8.9
°C
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Enthalpy of Vaporization: |
38.56
kJ/mol
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Boiling Point: |
72.6
°C at 760 mmHg
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Vapour Pressure: |
82.8
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -0.14
Log Kow (Exper. database match) = -0.31
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 65.11 (Adapted Stein & Brown method)
Melting Pt (deg C): -87.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 60.9 (Mean VP of Antoine & Grain methods)
MP (exp database): -114.1 deg C
BP (exp database): 78.2 deg C
VP (exp database): 5.93E+01 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7.921e+005
log Kow used: -0.31 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)
Exper. Ref: RIDDICK,JA ET AL. (1986)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.5246e+005 mg/L
Wat Sol (Exper. database match) = 1000000.00
Exper. Ref: RIDDICK,JA ET AL. (1986)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 5.67E-006 atm-m3/mole
Group Method: 4.88E-006 atm-m3/mole
Exper Database: 5.00E-06 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 4.661E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.31 (exp database)
Log Kaw used: -3.689 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.379
Log Koa (experimental database): 3.250
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8843
Biowin2 (Non-Linear Model) : 0.9699
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2573 (days-weeks )
Biowin4 (Primary Survey Model) : 3.9107 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7860
Biowin6 (MITI Non-Linear Model): 0.9339
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9153
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 7.91E+003 Pa (59.3 mm Hg)
Log Koa (Exp database): 3.250
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.79E-010
Octanol/air (Koa) model: 4.37E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.37E-008
Mackay model : 3.04E-008
Octanol/air (Koa) model: 3.49E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.5763 E-12 cm3/molecule-sec
Half-Life = 2.991 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 35.890 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 2.2E-008 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1
Log Koc: 0.000
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: -0.31 (expkow database)
Volatilization from Water:
Henry LC: 5E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 80.17 hours (3.34 days)
Half-Life from Model Lake : 931.5 hours (38.81 days)
Removal In Wastewater Treatment:
Total removal: 2.13 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.28 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 7.49 78.5 1000
Water 41.3 208 1000
Soil 51.1 416 1000
Sediment 0.0718 1.87e+003 0
Persistence Time: 247 hr
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