<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2026-04-05 19:44:13 UTC</creation_date>
  <update_date>2026-08-23 00:36:58 UTC</update_date>
  <accession/>
  <common_name>Methyl hydrogen fumarate</common_name>
  <class>SmallMolecule</class>
  <description>Methyl hydrogen fumarate is an organic compound with the chemical formula C5H6O4 and an average molecular weight of 130.10 g/mol. Methyl hydrogen fumarate belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds.

This substance is found in or released from seven recorded sources. These include building and construction materials such as fencing and ceilings, as well as household cleaning and consumer products specifically tobacco product cases. Additionally, it is associated with electrical and electronic equipment, including power cables, magnets, communication cables or conductors, and auxiliary devices. In terms of health effects, methyl hydrogen fumarate is used as a treatment for multiple sclerosis (PMC8869199).</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C5H6O4</chemical_formula>
  <average_molecular_weight>130.099</average_molecular_weight>
  <monisotopic_moleculate_weight>130.0266087</monisotopic_moleculate_weight>
  <iupac_name/>
  <traditional_iupac/>
  <cas_registry_number>2756-87-8</cas_registry_number>
  <smiles>COC(=O)C=CC(=O)O</smiles>
  <inchi>InChI=1/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)</inchi>
  <inchikey>NKHAVTQWNUWKEO-NSCUHMNNSA-N</inchikey>
  <taxonomy>
    <kingdom/>
    <super_class/>
    <class/>
    <sub_class/>
    <direct_parent/>
    <alternate_parents/>
    <substituents/>
    <molecular_framework/>
    <descriptors/>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways>
    <pathway>
      <name>Monomethyl fumarate Drug Metabolism Action Pathway</name>
      <smpdb_id>SMP0145134</smpdb_id>
      <kegg_map_id/>
    </pathway>
  </pathways>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>0.34</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>average_mass</kind>
      <value>130.099</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>130.0266087</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>COC(=O)C=CC(=O)O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C5H6O4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>NKHAVTQWNUWKEO-NSCUHMNNSA-N</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <route_of_exposure/>
  <mechanism_of_toxicity/>
  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f721f47a520&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB14219</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>5369209</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id/>
  <kegg_id/>
  <uniprot_id/>
  <omim_id/>
  <chebi_id/>
  <biocyc_id/>
  <ctd_id/>
  <stitch_id/>
  <actor_id/>
  <pdb_id/>
  <wikipidia/>
  <general_references/>
  <targets>
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</compound>
