Np mrd loader

Showing NP-Card for Ethanol (NP0001015)

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Record Information
Version2.0
Created at2005-11-16 15:48:42 UTC
Updated at2024-09-12 20:41:54 UTC
NP-MRD IDNP0001015
Secondary Accession Numbers
  • NP0079822
  • NP0079823
  • NP0079824
  • NP0080362
  • NP0081114
Natural Product Identification
Common NameEthanol
DescriptionEthanol is a clear, colorless liquid rapidly absorbed from the gastrointestinal tract and distributed throughout the body. It has bactericidal activity and is used often as a topical disinfectant. It is widely used as a solvent and preservative in pharmaceutical preparations as well as serving as the primary ingredient in alcoholic beverages. Indeed, ethanol has widespread use as a solvent of substances intended for human contact or consumption, including scents, flavorings, colorings, and medicines. Ethanol has a depressive effect on the central nervous system and because of its psychoactive effects, it is considered a drug. Ethanol has a complex mode of action and affects multiple systems in the brain, most notably it acts as an agonist to the GABA receptors. Death from ethanol consumption is possible when blood alcohol level reaches 0.4%. A blood level of 0.5% Or more is commonly fatal. Levels of even less than 0.1% Can cause intoxication, with unconsciousness often occurring at 0.3-0.4 %. Ethanol is metabolized by the body as an energy-providing carbohydrate nutrient, as it metabolizes into acetyl CoA, an intermediate common with glucose metabolism, that can be used for energy in the citric acid cycle or for biosynthesis. Ethanol within the human body is converted into acetaldehyde by alcohol dehydrogenase and then into acetic acid by acetaldehyde dehydrogenase. The product of the first step of this breakdown, acetaldehyde, is more toxic than ethanol. Acetaldehyde is linked to most of the clinical effects of alcohol. It has been shown to increase the risk of developing cirrhosis of the liver,[77] multiple forms of cancer, and alcoholism. Industrially, ethanol is produced both as a petrochemical, through the hydration of ethylene, and biologically, by fermenting sugars with yeast. Small amounts of ethanol are endogenously produced by gut microflora through anaerobic fermentation. However most ethanol detected in biofluids and tissues likely comes from consumption of alcoholic beverages. Absolute ethanol or anhydrous alcohol generally refers to purified ethanol, containing no more than one percent water. Absolute alcohol is not intended for human consumption. It often contains trace amounts of toxic benzene (used to remove water by azeotropic distillation). Consumption of this form of ethanol can be fatal over a short time period. Generally absolute or pure ethanol is used as a solvent for lab and industrial settings where water will disrupt a desired reaction. Pure ethanol is classed as 200 proof in the USA and Canada, equivalent to 175 degrees proof in the UK system. Ethanol is a general biomarker for the consumption of alcohol
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0001015 (Ethanol)


  Mrv1652309032023522D          

  3  2  0  0  0  0            999 V2000
    2.0930   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
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3D MOL for NP0001015 (Ethanol)

HMDB0000108
     RDKit          3D
Ethanol
  9  8  0  0  0  0  0  0  0  0999 V2000
    0.8034    0.3145    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047   -0.5712    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973    0.1113   -0.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6485    1.2562   -0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1151    0.4807    1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6977   -0.1698   -0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903   -1.3759   -0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4627   -1.1265    0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096    1.0806   -0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
M  END
Download

3D SDF for NP0001015 (Ethanol)


  Mrv1652309032023522D          

  3  2  0  0  0  0            999 V2000
    2.0930   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001015

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCO

> <INCHI_IDENTIFIER>
InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3

> <INCHI_KEY>
LFQSCWFLJHTTHZ-UHFFFAOYSA-N

> <FORMULA>
C2H6O

> <MOLECULAR_WEIGHT>
46.0684

> <EXACT_MASS>
46.041864814

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
5.303762677439426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethanol

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-0.1617691140000001

> <ALOGPS_LOGS>
1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.47061524791562

> <JCHEM_PKA_STRONGEST_BASIC>
-2.155552890561707

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
13.0099

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.79e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl alcohol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0001015 (Ethanol)

HMDB0000108
     RDKit          3D
Ethanol
  9  8  0  0  0  0  0  0  0  0999 V2000
    0.8034    0.3145    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047   -0.5712    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973    0.1113   -0.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6485    1.2562   -0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1151    0.4807    1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6977   -0.1698   -0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903   -1.3759   -0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4627   -1.1265    0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096    1.0806   -0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
M  END
Download

PDB for NP0001015 (Ethanol)

HEADER    PROTEIN                                 03-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-20         0                                  
HETATM    1  O   UNK     0       3.907  -0.385   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.241   0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.574  -0.385   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END
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3D PDB for NP0001015 (Ethanol)

COMPND    HMDB0000108
HETATM    1  C1  UNL     1       0.803   0.315   0.031  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.405  -0.571   0.001  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.597   0.111  -0.131  1.00  0.00           O  
HETATM    4  H1  UNL     1       0.648   1.256  -0.521  1.00  0.00           H  
HETATM    5  H2  UNL     1       1.115   0.481   1.093  1.00  0.00           H  
HETATM    6  H3  UNL     1       1.698  -0.170  -0.449  1.00  0.00           H  
HETATM    7  H4  UNL     1      -0.290  -1.376  -0.770  1.00  0.00           H  
HETATM    8  H5  UNL     1      -0.463  -1.127   0.977  1.00  0.00           H  
HETATM    9  H6  UNL     1      -1.510   1.081  -0.231  1.00  0.00           H  
CONECT    1    2    4    5    6
CONECT    2    3    7    8
CONECT    3    9
END
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SMILES for NP0001015 (Ethanol)

CCO
Download

INCHI for NP0001015 (Ethanol)

InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
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View in JSmol
Synonyms
ValueSource
1-HydroxyethaneChEBI
[CH2Me(OH)]ChEBI
[OEtH]ChEBI
AlcoholChEBI
Alcohol etilicoChEBI
Alcool ethyliqueChEBI
AlkoholChEBI
AethanolChEBI
AethylalkoholChEBI
C2H5OHChEBI
Dehydrated ethanolChEBI
EtanolChEBI
Ethyl alcoholChEBI
EtOHChEBI
HydroxyethaneChEBI
MethylcarbinolChEBI
Spiritus viniChEBI
Anhydrous ethanolKegg
Absolute alcoholHMDB
Absolute ethanolHMDB
Absolute ethyl alcoholHMDB
Alcare hand degermerHMDB
AlcoholsHMDB
Alcool etilicoHMDB
AlgrainHMDB
Alkoholu etylowegoHMDB
AnhydrolHMDB
Anhydrous alcoholHMDB
Cologne spiritHMDB
Cologne spiritsHMDB
Dehydrated alcoholHMDB
Denatured alcoholHMDB
Denatured ethanolHMDB
Desinfektol elHMDB
Diluted alcoholHMDB
Distilled spiritsHMDB
Ethanol 200 proofHMDB
Ethanol solutionHMDB
EthicapHMDB
Ethyl alcHMDB
Ethyl alcohol anhydrousHMDB
Ethyl alcohol in alcoholic beveragesHMDB
Ethyl alcohol uspHMDB
Ethyl hydrateHMDB
Ethyl hydroxideHMDB
Fermentation alcoholHMDB
Grain alcoholHMDB
HinetolessHMDB
Infinity pureHMDB
JaysolHMDB
Jaysol SHMDB
LuxHMDB
Molasses alcoholHMDB
Potato alcoholHMDB
Punctilious ethyl alcoholHMDB
PyroHMDB
Silent spiritHMDB
SpiritHMDB
Spirits OF wineHMDB
SpirtHMDB
SynasolHMDB
TecsolHMDB
Tecsol CHMDB
ThanolHMDB
Undenatured ethanolHMDB
Alcohol, absoluteHMDB
Alcohol, ethylHMDB
Alcohol, grainHMDB
Chemical FormulaC2H6O
Average Mass46.0684 Da
Monoisotopic Mass46.04186 Da
IUPAC Nameethanol
Traditional Nameethyl alcohol
CAS Registry Number64-17-5
SMILES
CCO
InChI Identifier
InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
InChI KeyLFQSCWFLJHTTHZ-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, simulated)Mb12021-07-12View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, simulated)Mb12021-07-12View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, simulated)varshavi.d26@gmail.comNot AvailableNot Available2021-07-26View Spectrum
Species
Species of Origin
Species NameSourceReference
Abelmoschus esculentusFooDB
Abramis bramaFooDB
AcipenserFooDB
AcipenseridaeFooDB
Actinidia chinensisFooDB
Agaricus bisporusFooDB
AgaveFooDB
Allium ampeloprasumFooDB
Allium ascalonicumFooDB
Allium cepaFooDB
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Allium sativumFooDB
Allium schoenoprasumFooDB
Allium tuberosumFooDB
Alosa sapidissimaFooDB
Aloysia triphyllaFooDB
AmaranthusFooDB
Amelanchier alnifoliaFooDB
Anacardium occidentaleFooDB
Ananas comosusFooDB
AnatidaeFooDB
Anethum graveolensFooDB
Angelica keiskeiFooDB
AnguillaFooDB
AnguilliformesFooDB
Annona cherimolaFooDB
Annona muricataFooDB
Annona reticulataFooDB
Annona squamosaFooDB
Anoplopoma fimbriaFooDB
Anthriscus cerefoliumFooDB
Apium graveolensFooDB
Apium graveolens var. dulceFooDB
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Apium graveolens var. rapaceumFooDB
Apium graveolens var. secalinumFooDB
Arachis hypogaeaFooDB
Arctium lappaFooDB
Armoracia rusticanaFooDB
Artemisia dracunculusFooDB
Artemisia vulgarisFooDB
Artocarpus altilisFooDB
Artocarpus heterophyllusFooDB
Asparagus officinalisFooDB
AstacideaFooDB
Attalea speciosaFooDB
Auricularia auricula-judaeFooDB
Auricularia polytrichaFooDB
Avena sativa L.FooDB
Averrhoa carambolaFooDB
Basella albaFooDB
Benincasa hispidaFooDB
Bertholletia excelsaFooDB
Beta vulgarisFooDB
Beta vulgaris ssp. ciclaFooDB
Bison bisonFooDB
Borago officinalisFooDB
Bos taurusFooDB
BrachyuraFooDB
Brassica alboglabraFooDB
Brassica junceaFooDB
Brassica napusFooDB
Brassica napus var. napusFooDB
Brassica oleraceaFooDB
Brassica oleracea var. botrytisFooDB
Brassica oleracea var. capitataFooDB
Brassica oleracea var. gemmiferaFooDB
Brassica oleracea var. gongylodesFooDB
Brassica oleracea var. italicaFooDB
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Brassica oleracea var. sabaudaFooDB
Brassica oleracea var. viridisFooDB
Brassica rapaFooDB
Brassica rapa ssp. chinensisFooDB
Brassica rapa var. pekinensisFooDB
Brassica rapa var. rapaFooDB
Brassica ruvoFooDB
Brosimum alicastrumFooDB
BuccinidaeFooDB
Byrsonima crassifoliaFooDB
Cajanus cajanFooDB
Callinectes sapidusFooDB
Canarium ovatumFooDB
Cannabis sativaCannabisDB
      Not Available
Cantharellus cibariusFooDB
Capparis spinosaFooDB
Capra aegagrus hircusFooDB
Capsicum annuumFooDB
Capsicum annuum L.FooDB
Capsicum annuum var. annuumFooDB
Capsicum chinenseFooDB
Capsicum pubescensFooDB
Carica papaya L.FooDB
CarideaFooDB
Carissa macrocarpaFooDB
Carthamus tinctoriusFooDB
Carum carviFooDB
CaryaFooDB
Carya illinoinensisFooDB
CastaneaFooDB
Castanea crenataFooDB
Castanea mollissimaFooDB
Castanea sativaFooDB
Ceratonia siliquaFooDB
CervidaeFooDB
Cervus canadensisFooDB
Chamaemelum nobileFooDB
Chamerion angustifoliumFooDB
Chenopodium albumFooDB
Chenopodium quinoaFooDB
Chondrus crispusFooDB
Chrysanthemum coronariumFooDB
Cicer arietinumFooDB
CichlidaeFooDB
Cichorium endiviaFooDB
Cichorium intybusFooDB
CinnamomumFooDB
Cinnamomum aromaticumFooDB
Cinnamomum verumFooDB
CirsiumFooDB
Citrullus lanatusFooDB
Citrus ×limon (L.) Burm. f. (pro sp.)FooDB
Citrus aurantifoliaKNApSAcK Database
Citrus aurantiifoliaFooDB
Citrus aurantiumKNApSAcK Database
Citrus grandisKNApSAcK Database
Citrus hystrixKNApSAcK Database
Citrus latifoliaFooDB
Citrus limonKNApSAcK Database
Citrus maximaFooDB
Citrus paradisiKNApSAcK Database
Citrus reticulataKNApSAcK Database
Citrus sinensisKNApSAcK Database
Citrus X sinensis (L.) Osbeck (pro. sp.)FooDB
Clupea harengus harengusFooDB
Cocos nuciferaFooDB
Coffea arabica L.FooDB
Coffea canephoraFooDB
Colocasia esculentaFooDB
ColumbidaeFooDB
Corchorus olitoriusFooDB
CoregonusFooDB
Coregonus artediFooDB
Coriandrum sativum L.FooDB
CorylusFooDB
Corylus avellanaFooDB
Crassostrea gigasFooDB
Crassostrea virginicaFooDB
Crateva religiosaFooDB
Crocus sativusFooDB
Cucumis meloFooDB
Cucumis metuliferusFooDB
Cucumis sativus L.FooDB
CucurbitaFooDB
Cucurbita maximaFooDB
Cucurbita moschataFooDB
Cuminum cyminumFooDB
Curcuma longaFooDB
Cydonia oblongaFooDB
Cymbopogon citratusFooDB
Cynara cardunculusFooDB
Cynara scolymusFooDB
Cyprinus carpioFooDB
Daucus carotaFooDB
Daucus carota ssp. sativusFooDB
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Dimocarpus longanFooDB
DioscoreaFooDB
Dioscorea pentaphyllaFooDB
DiospyrosFooDB
Diospyros kakiFooDB
Diospyros virginianaFooDB
Dromaius novaehollandiaeFooDB
Durio zibethinusFooDB
Dysphania ambrosioidesFooDB
ElaeisFooDB
Eleocharis dulcisFooDB
Elettaria cardamomumFooDB
Empetrum nigrumFooDB
EngraulidaeFooDB
Engraulis encrasicolusFooDB
EpinephelusFooDB
Eragrostis tefFooDB
Eriobotrya japonicaFooDB
Eruca vesicaria subsp. SativaFooDB
Esox luciusFooDB
EucheumaFooDB
Eugenia javanicaFooDB
Eugenia unifloraFooDB
Eutrema japonicumFooDB
Fagopyrum esculentumFooDB
Fagopyrum tataricumFooDB
FagusFooDB
Feijoa sellowianaFooDB
Ficus caricaFooDB
Flammulina velutipesFooDB
Foeniculum vulgareFooDB
Fragaria x ananassaFooDB
GadiformesFooDB
GadusFooDB
Gadus macrocephalusFooDB
Gadus morhuaFooDB
Garcinia mangostanaFooDB
GastropodaFooDB
Gaylussacia baccataFooDB
Ginkgo bilobaFooDB
Glycine maxFooDB
GossypiumFooDB
Grifola frondosaFooDB
Hedysarum alpinumFooDB
Helianthus annuus L.FooDB
Helianthus tuberosusFooDB
Hibiscus sabbariffaFooDB
HippoglossusFooDB
Hippoglossus hippoglossusFooDB
Hippoglossus stenolepisFooDB
Hippophae rhamnoidesFooDB
Homarus americanusFooDB
Hoplostethus atlanticusFooDB
Hordeum vulgareFooDB
Hyssopus officinalis L.FooDB
Ictalurus punctatusFooDB
Illicium verumFooDB
Ipomoea aquaticaFooDB
Ipomoea batatasFooDB
JuglansFooDB
Juglans ailanthifoliaFooDB
Juglans cinereaFooDB
Juglans nigra L.FooDB
Juglans regiaFooDB
Lablab purpureusFooDB
Lactuca sativaFooDB
Lagenaria sicerariaFooDB
LaminariaFooDB
Lathyrus sativusFooDB
Laurus nobilis L.FooDB
Leiostomus xanthurusFooDB
Lens culinarisFooDB
Lentinus edodesFooDB
Lepidium sativumFooDB
LeporidaeFooDB
Levisticum officinaleFooDB
Linum usitatissimumFooDB
Litchi chinensisFooDB
Litsea cubebaKNApSAcK Database
Lopholatilus chamaeleonticepsFooDB
Luffa aegyptiacaFooDB
LupinusFooDB
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MacadamiaFooDB
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MalusFooDB
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    • Bernalte, M. J., Hernandez, M. T., Vidal-Aragon, M. C. & Sabio, E. (1999) Physical, chemical, fla...
Prunus avium L.FooDB
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RanidaeFooDB
Raphanus sativusFooDB
Raphanus sativus var. longipinnatusFooDB
Raphanus sativus var. sativusFooDB
Reinhardtius hippoglossoidesFooDB
Rheum rhabarbarumFooDB
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Species Where Detected
Species NameSourceReference
Escherichia coli KO11KNApSAcK Database
Homo sapiens (Serum)KNApSAcK Database
Homo sapiens (Urine)KNApSAcK Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentPrimary alcohols
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Primary alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-114.1 °CNot Available
Boiling Point146.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1000 mg/mLNot Available
LogP-0.31Hansch CH, Leo A and Hoekman DH. "Exploring QSAR: Hydrophobic, Electronic, and Steric Constraints. Volume 1" ACS Publications (1995).
Predicted Properties
PropertyValueSource
Water Solubility579 g/LALOGPS
logP-0.4ALOGPS
logP-0.16ChemAxon
logS1.1ALOGPS
pKa (Strongest Acidic)16.47ChemAxon
pKa (Strongest Basic)-2.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity13.01 m³·mol⁻¹ChemAxon
Polarizability5.3 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0000108
DrugBank IDDB00898
Phenol Explorer Compound IDNot Available
FoodDB IDFDB000753
KNApSAcK IDC00019560
Chemspider ID682
KEGG Compound IDC00469
BioCyc IDETOH
BiGG ID35062
Wikipedia LinkEthanol
METLIN ID3203
PubChem Compound702
PDB IDNot Available
ChEBI ID16236
Good Scents IDrw1412991
References
General References
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