<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">3513</id>
  <title>T3D3471</title>
  <common-name>Acetaldehyde</common-name>
  <description>Acetaldehyde is a colorless, flammable liquid used in the manufacture of acetic acid, perfumes, and flavors. In the chemical industry, acetaldehyde is used as an intermediate in the production of acetic acid, certain esters, and a number of other chemicals. it is also an air pollutant resulting from combustion, such as automotive exhaust and tobacco smoke. It is also an intermediate in the metabolism of alcohol. It has a general narcotic action and also causes irritation of mucous membranes. Large doses may cause death from respiratory paralysis. Small amounts of acetaldehyde are produced naturally through gut microbial fermentation. Acetaldehyde is produced through the action of alcohol dehydrogenase on ethanol and is somewhate more toxic than ethanol. Acetaldehyde is linked to most of the negative clinical effects of alcohol. It has been shown to increase the risk of developing cirrhosis of the liver, multiple forms of cancer, and alcoholism.</description>
  <cas>75-07-0</cas>
  <pubchem-id>177</pubchem-id>
  <chemical-formula>C2H4O</chemical-formula>
  <weight>44.026220</weight>
  <appearance>Colorless liquid.</appearance>
  <melting-point>-123°C</melting-point>
  <boiling-point>21°C (69.8°F)</boiling-point>
  <density nil="true"/>
  <solubility>1000 mg/mL at 25°C [RIDDICK,JA et al. (1986)]</solubility>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure></route-of-exposure>
  <target nil="true"/>
  <mechanism-of-toxicity>Acetaldehyde can form adducts with DNA, causing damage such as cross-links. (A354)</mechanism-of-toxicity>
  <metabolism>In the liver, the enzyme acetaldehyde dehydrogenase converts acetaldehyde into the harmless compound acetic acid. (L1307)</metabolism>
  <toxicity>LD50: 661 mg/kg (Oral, Rat) (T14)

LD50: 212 mg/kg (Intravenous, Mouse) (T14)

LD50: 3540 mg/kg (Dermal, Rabbit) (T14)

LD50: 640 mg/kg (Subcutaneous, Rat) (T22)

LD50: 96 mg/kg (Intratracheal, Hamster) (T14)

LD50: 500 mg/kg (Intraperitoneal, Mouse) (L1325)

LC50: 1500 ppm over 4 hours (Inhalation, Mouse) (T14)</toxicity>
  <lethaldose></lethaldose>
  <carcinogenicity>2B, possibly carcinogenic to humans. Acetaldehyde associated with consumption of alcoholic beverages is carcinogenic to humans (Group 1). (L135)</carcinogenicity>
  <use-source>Acetaldehyde occurs naturally in ripe fruit, coffee, and bread, and is produced by plants as part of their normal metabolism. It is popularly known as a chemical that causes hangovers, as it is produced from the breakdown of ethanol. In the chemical industry, acetaldehyde is used as an intermediate in the production of acetic acid, certain esters, and a number of other chemicals. it is also an air pollutant resulting from combustion, such as automotive exhaust and tobacco smoke. (L1307)</use-source>
  <min-risk-level></min-risk-level>
  <health-effects>Acetaldehyde is a probable carcinogen. (L1307)</health-effects>
  <symptoms>Skin contact with acetaldehyde causes irritation. (L1307)</symptoms>
  <treatment></treatment>
  <created-at type="dateTime">2009-07-30T17:58:34Z</created-at>
  <updated-at type="dateTime">2026-03-31T18:29:54Z</updated-at>
  <interacting-proteins>Retinal dehydrogenase 1 (P00352)Retinal dehydrogenase 2 (O94788)Aldehyde dehydrogenase X, mitochondrial (P30837)</interacting-proteins>
  <wikipedia>http://en.wikipedia.org/wiki/Acetaldehyde</wikipedia>
  <uniprot-id></uniprot-id>
  <kegg-compound-id>C00084</kegg-compound-id>
  <omim-id>100650</omim-id>
  <chebi-id>15343</chebi-id>
  <biocyc-id>ACETALD</biocyc-id>
  <ctd-id></ctd-id>
  <stitch-id>Acetaldehyde</stitch-id>
  <drugbank-id></drugbank-id>
  <pdb-id>ACE</pdb-id>
  <actor-id>3</actor-id>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins>Retinal dehydrogenase 1 (P00352)
Retinal dehydrogenase 2 (O94788)
Aldehyde dehydrogenase X, mitochondrial (P30837)
(L1307)</metabolizing-proteins>
  <transporting-proteins nil="true"/>
  <moldb-smiles>CC=O</moldb-smiles>
  <moldb-formula>C2H4O</moldb-formula>
  <moldb-inchi>InChI=1S/C2H4O/c1-2-3/h2H,1H3</moldb-inchi>
  <moldb-inchikey>IKHGUXGNUITLKF-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">44.0526</moldb-average-mass>
  <moldb-mono-mass type="decimal">44.02621475</moldb-mono-mass>
  <origin>Endogenous</origin>
  <state>Liquid</state>
  <logp>-0.34</logp>
  <hmdb-id>HMDB00990</hmdb-id>
  <chembl-id>CHEMBL170365</chembl-id>
  <chemspider-id>172</chemspider-id>
  <structure-image-file-name nil="true"/>
  <structure-image-content-type nil="true"/>
  <structure-image-file-size type="integer" nil="true"/>
  <structure-image-updated-at type="dateTime" nil="true"/>
  <biodb-id nil="true"/>
  <synthesis-reference>Wertheim, E. Laboratory preparation of acetaldehyde. Journal of the American Chemical Society (1922), 44 2658-9.</synthesis-reference>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM002500</chemdb-id>
  <dsstox-id>DTXSID5039224</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00010070</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>17.07</moldb-polar-surface-area>
  <moldb-refractivity>11.718300000000001</moldb-refractivity>
  <moldb-polarizability>4.482618641060988</moldb-polarizability>
  <moldb-rotatable-bond-count>0</moldb-rotatable-bond-count>
  <moldb-acceptor-count>1</moldb-acceptor-count>
  <moldb-donor-count>0</moldb-donor-count>
  <moldb-pka-strongest-acidic>16.73469113332386</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>-6.868085879188193</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>0</moldb-number-of-rings>
  <moldb-alogps-logp>-0.01</moldb-alogps-logp>
  <moldb-alogps-logs>0.71</moldb-alogps-logs>
  <moldb-alogps-solubility>2.25e+02 g/l</moldb-alogps-solubility>
</compound>
