<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4706</id>
  <title>T3D4652</title>
  <common-name>Bromomethyl ethyl ketone</common-name>
  <description>Bromomethyl ethyl ketone is a lachrymatory agent. It produces immediate pain to the eyes and irritate mucous membranes. This compound belongs to the class of organic compounds known as organobromides. These are compounds containing a chemical bond between a carbon atom and a bromine atom.</description>
  <cas>816-40-0</cas>
  <pubchem-id>13156</pubchem-id>
  <chemical-formula>C4H7BrO</chemical-formula>
  <weight nil="true"/>
  <appearance>Pale yellow liquid.</appearance>
  <melting-point></melting-point>
  <boiling-point>145°C</boiling-point>
  <density nil="true"/>
  <solubility></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></mechanism-of-toxicity>
  <metabolism></metabolism>
  <toxicity></toxicity>
  <lethaldose></lethaldose>
  <carcinogenicity>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source></use-source>
  <min-risk-level></min-risk-level>
  <health-effects></health-effects>
  <symptoms></symptoms>
  <treatment></treatment>
  <created-at type="dateTime">2014-09-08T02:41:04Z</created-at>
  <updated-at type="dateTime">2026-04-04T14:12:06Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia></wikipedia>
  <uniprot-id></uniprot-id>
  <kegg-compound-id></kegg-compound-id>
  <omim-id></omim-id>
  <chebi-id></chebi-id>
  <biocyc-id></biocyc-id>
  <ctd-id></ctd-id>
  <stitch-id></stitch-id>
  <drugbank-id></drugbank-id>
  <pdb-id></pdb-id>
  <actor-id></actor-id>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>CCC(=O)CBr</moldb-smiles>
  <moldb-formula>C4H7BrO</moldb-formula>
  <moldb-inchi>InChI=1S/C4H7BrO/c1-2-4(6)3-5/h2-3H2,1H3</moldb-inchi>
  <moldb-inchikey>CCXQVBSQUQCEEO-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">151.002</moldb-average-mass>
  <moldb-mono-mass type="decimal">149.968027493</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Liquid</state>
  <logp></logp>
  <hmdb-id></hmdb-id>
  <chembl-id></chembl-id>
  <chemspider-id>12604</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></synthesis-reference>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM003610</chemdb-id>
  <dsstox-id>DTXSID00231216</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id nil="true"/>
  <iupac nil="true"/>
  <moldb-polar-surface-area>17.07</moldb-polar-surface-area>
  <moldb-refractivity>28.558400000000002</moldb-refractivity>
  <moldb-polarizability>11.39119249419421</moldb-polarizability>
  <moldb-rotatable-bond-count>2</moldb-rotatable-bond-count>
  <moldb-acceptor-count>1</moldb-acceptor-count>
  <moldb-donor-count>0</moldb-donor-count>
  <moldb-pka-strongest-acidic>17.69130760580997</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>-7.5563153762077775</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>0</moldb-number-of-rings>
  <moldb-alogps-logp>1.11</moldb-alogps-logp>
  <moldb-alogps-logs>-1.08</moldb-alogps-logs>
  <moldb-alogps-solubility>1.25e+01 g/l</moldb-alogps-solubility>
</compound>
