Methyl hydrogen fumarate (CED0008305)

Record Information
Version1.0
Creation Date2026-04-05 19:44:13 UTC
Update Date2026-08-23 00:36:58 UTC
SynCED IDCED0008305
Secondary Accession Numbers
  • CHEM107485
Identification
Common NameMethyl hydrogen fumarate
ClassSmall Molecule
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 ).
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC5H6O4
Average Molecular Mass130.099 g/mol
Monoisotopic Mass130.027 g/mol
CAS Registry Number2756-87-8
IUPAC NameNot Available
Traditional NameNot Available
SMILESCOC(=O)C=CC(=O)O
InChI IdentifierInChI=1/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)
InChI KeyNKHAVTQWNUWKEO-NSCUHMNNSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological Roles
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
2788.0 Log mg/kg [1600:5000]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
multiple sclerosisNot AvailableNot AvailableA demyelinating disease that involves damage to the fatty myelin sheaths around the axons of the brain and spinal cord resulting in demyelination and scarring. (DO)PMC8869199
pericarditisNot AvailableNot AvailableNot AvailablePMC9866503
diarrheaAssociated With?Not AvailableA disorder characterized by an increase in frequency and/or loose or watery bowel movements. (NCI CTCAE)PMC9866503 , PMC9866503
neutropeniaAssociated With?Not AvailableA disorder characterized by an abnormally low level of neutrophils.PMC11920272
abdominal painAssociated With?Not AvailableA disorder characterized by a sensation of marked discomfort in the abdominal region. (NCI CTCAE)PMC9866503 , PMC12958487
nauseaAssociated With?Not AvailableA disorder characterized by a queasy sensation and/or the urge to vomit. (NCI CTCAE)PMC12958487
vomitingAssociated With?Not AvailableA disorder characterized by the reflexive act of ejecting the contents of the stomach through the mouth. (NCI CTCAE)PMC9866503
miscarriageAssociated With?Not AvailableA natural death of an embryo or fetus before it is able to survive independently.PMC9866503
miscarriageAssociated With?increaseA natural death of an embryo or fetus before it is able to survive independently.PMC11134286
renal fibrosisHas Therapeutic Effect OnNot AvailableNot AvailablePMC9866503
graft-versus-host diseaseNot AvailableNot AvailableNot AvailablePMC3611089
myocarditisNot AvailableNot AvailableA disorder characterized by inflammation of the muscle tissue of the heart. (NCI CTCAE)PMC9866503
vasculitisNot AvailableNot AvailableNot AvailablePMC9866503
gastritisAssociated With?Not AvailableA disorder characterized by inflammation of the stomach. (NCI CTCAE)PMC9866503
interstitial lung diseaseNot AvailableNot AvailableNot AvailablePMC9866503
cleft palateAssociated With?increaseNot AvailablePMC11134286
constipation disorderAssociated With?Not AvailableNot AvailablePMC12958487
Pulmonary hemorrhageNot AvailableNot AvailableNot AvailablePMC9866503
rheumatic diseaseNot AvailableNot AvailableNot AvailablePMC9866503
Exposure Sources
Source IDSourceSectorReference
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementPubChem
CEDs000479Effluent?Effluent refers to liquid waste or sewage that is discharged into the environment, typically resulting from industrial processes, municipal wastewater treatment, or agricultural runoff.Wastewater, sanitation & biosolidsPMC11991994
CEDs000495Ceilings?Ceilings in built environments can be a source of synthetic chemical contamination due to the materials used in their construction and finishes.Building & ConstructionPubChem
CEDs000496Fencing?Fencing materials, particularly those used in construction and landscaping, can be a source of synthetic chemical contamination due to the treatments and coatings applied for durability and weather resistance.Building & ConstructionPubChem
CEDs000507Auxiliary Devices?Auxiliary devices, such as capacitors, transformers, and circuit breakers, are integral components in various electronic systems.Electrical & Electronic EquipmentPubChem
CEDs000510Communication Cables Or Conductors?Communication cables or conductors are essential components in the transmission of data and signals in various applications, including telecommunications and networking.Electrical & Electronic EquipmentPubChem
CEDs000511Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.Electrical & Electronic EquipmentPubChem
CEDs000518Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.Electrical & Electronic EquipmentPubChem
CEDs000519Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.Electrical & Electronic EquipmentPubChem
CEDs000524Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.Electrical & Electronic EquipmentPubChem
CEDs000527Magnets?Magnets, commonly used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials used in their production.Electrical & Electronic EquipmentPubChem
CEDs000529Power Cables?Power cables are used to transmit electrical energy and are typically composed of conductive materials, insulation, and protective coatings.Electrical & Electronic EquipmentPubChem
CEDs000545Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.Food, food processing & cookwarePubChem
CEDs000552Processing Meats?Processing meats can lead to synthetic chemical contamination primarily through the use of additives and preservatives.Food, food processing & cookwarePubChem
CEDs000555Bleaching Agents?Bleaching agents are chemical substances used to whiten or lighten materials, often employed in various cleaning products for their stain removal and disinfecting properties.Household cleaning & consumer productsPubChem
CEDs000561Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.Household cleaning & consumer productsPubChem
CEDs000563Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.Household cleaning & consumer productsPubChem
CEDs000567Tobacco Product Cases?Tobacco product cases can serve as a source of synthetic chemical contamination due to the presence of various additives and chemicals used in tobacco processing and product manufacturing.Household cleaning & consumer productsPubChem
CEDs000578Making Cigars?The process of making cigars involves several steps, including the cultivation of tobacco, fermentation, and the application of various additives to enhance flavor and preservation.Industrial manufacturing & chemical processingPubChem
CEDs000580Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.Industrial manufacturing & chemical processingPubChem
CEDs000581Paper Making Machines?Paper making machines utilize various synthetic chemicals throughout the production process, including additives, coatings, and bleaching agents.Industrial manufacturing & chemical processingPubChem
CEDs000592Marine Propulsion Or Steering?Marine propulsion and steering systems often rely on various synthetic chemicals, including lubricants, fuels, and hydraulic fluids.Marine, shipping & aquaculturePubChem
CEDs000610Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.Personal care & cosmeticsPubChem
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000615Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.Personal care & cosmeticsPubChem
CEDs000618Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.Personal care & cosmeticsPubChem
CEDs000630Toys?Toys, particularly those made from synthetic materials such as plastics, can be a source of chemical contamination due to the presence of various additives and compounds used in their production.Recreation & sports surfacesPubChem
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsPubChem
CEDs000640Embroidering And Tufting?Embroidering and tufting processes often involve the use of synthetic chemicals such as dyes, adhesives, and finishing agents.Textiles, leather & furnishingsPubChem
CEDs000642Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.Textiles, leather & furnishingsPubChem
CEDs000647Multicolour Dyeing?Multicolour dyeing involves the application of multiple synthetic dyes to textiles and other materials to achieve vibrant, diverse color patterns.Textiles, leather & furnishingsPubChem
CEDs000657Surface Finishing Of Leather?Surface finishing of leather often involves the use of various synthetic chemicals, including dyes, resins, and finishing agents.Textiles, leather & furnishingsPubChem
CEDs000659Transfer Printing?Transfer printing is a process used to apply designs and patterns onto various substrates, commonly utilizing synthetic dyes and inks that can contain hazardous chemicals.Textiles, leather & furnishingsPubChem
CEDs000662Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.Textiles, leather & furnishingsPubChem
CEDs000672Light Than Air Aircraft?Light than air aircraft, such as dirigibles and airships, utilize lifting gases like helium or hydrogen for buoyancy.Aviation & AerospacePubChem
CEDs000678Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.Agriculture & land managementPubChem
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionPubChem
CEDs000688Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.Building & ConstructionPubChem
CEDs000692Silica Free Oxide Glass?Silica Free Oxide Glass is a type of glass that is produced using alternative materials to traditional silica-based formulations.Building & ConstructionPubChem
CEDs000693Silica Glass?Silica glass, primarily composed of silicon dioxide (SiO2), is widely used in various applications, including windows, glass facades, and insulation materials.Building & ConstructionPubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
CEDs000734Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.Building & ConstructionPubChem
CEDs000735Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.Defense & military infrastructurePubChem
CEDs000738Cooling Circuit Water?Cooling circuit water is utilized in various industrial processes to absorb and dissipate heat generated during operations.Industrial manufacturing & chemical processingPubChem
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsPubChem
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsPubChem
CEDs000742Leather Tanning?Leather tanning is a process that transforms raw animal hides into durable leather through the application of various chemicals, including chromium salts, aldehydes, and vegetable tannins.Textiles, leather & furnishingsPubChem
CEDs000743Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.Wastewater, sanitation & biosolidsPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
CEDs02255WaterAquatic systems & sedimentsPMC9675272
CEDs02979Diesel FuelEnergy, oil & gasPMC9979359
CEDs03009Waste WaterWastewater, sanitation & biosolidsPMC11543830
CEDs03043WWTPsWastewater, sanitation & biosolidsPMC11991994 , PMC11991994
Pathways
1 pathwayPathway Source: PathBank
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Nuclear factor erythroid 2-related factor 2 structureClick to view 3D structureNuclear factor erythroid 2-related factor 2Q16236HumansPredicted (SEA)
Prediction Confidence Score
0.331
Applicability Domain
0.765
Statistical Significance
0.0012
Supporting Reference Compounds
19
E-value
9.73115
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.273
Applicability Domain
0.306
Statistical Significance
0.0905
Supporting Reference Compounds
472
E-value
704.302
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.258
Applicability Domain
0.306
Statistical Significance
0.1108
Supporting Reference Compounds
407
E-value
862.881
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)
Prediction Confidence Score
0.257
Applicability Domain
0.306
Statistical Significance
0.0505
Supporting Reference Compounds
172
E-value
393.139
Hydroxycarboxylic acid receptor 2 structureClick to view 3D structureHydroxycarboxylic acid receptor 2Q8TDS4HumansPredicted (SEA)
Prediction Confidence Score
0.257
Applicability Domain
0.765
Statistical Significance
7.50e-04
Supporting Reference Compounds
21
E-value
5.83869
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)
Prediction Confidence Score
0.256
Applicability Domain
0.306
Statistical Significance
0.0524
Supporting Reference Compounds
165
E-value
407.619
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.254
Applicability Domain
0.306
Statistical Significance
0.1203
Supporting Reference Compounds
372
E-value
936.37
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)
Prediction Confidence Score
0.253
Applicability Domain
0.306
Statistical Significance
0.0767
Supporting Reference Compounds
242
E-value
597.181
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.253
Applicability Domain
0.306
Statistical Significance
0.1093
Supporting Reference Compounds
332
E-value
850.892
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)
Prediction Confidence Score
0.253
Applicability Domain
0.306
Statistical Significance
0.0394
Supporting Reference Compounds
151
E-value
306.726
Glutamine--fructose-6-phosphate aminotransferase [isomerizing] 1 structureClick to view 3D structureGlutamine--fructose-6-phosphate aminotransferase [isomerizing] 1Q06210HumansPredicted (SEA)
Prediction Confidence Score
0.25
Applicability Domain
0.438
Statistical Significance
1.30e-04
Supporting Reference Compounds
2
E-value
1.01204
Carbonic anhydrase 3 structureClick to view 3D structureCarbonic anhydrase 3P07451HumansPredicted (SEA)
Prediction Confidence Score
0.232
Applicability Domain
0.267 Low confidence
Statistical Significance
0.0488
Supporting Reference Compounds
64
E-value
379.671
Click to view 3D structureCytochrome P450 2C23P24470Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.229
Applicability Domain
0.229 Low confidence
Statistical Significance
0.0011
Supporting Reference Compounds
1
E-value
8.48557
Transcription factor EB structureClick to view 3D structureTranscription factor EBP19484HumansPredicted (SEA)
Prediction Confidence Score
0.229
Applicability Domain
0.229 Low confidence
Statistical Significance
0.0106
Supporting Reference Compounds
1
E-value
82.2866
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)
Prediction Confidence Score
0.228
Applicability Domain
0.267 Low confidence
Statistical Significance
0.1263
Supporting Reference Compounds
193
E-value
983.547
Click to view 3D structureCarbonic anhydrase 5B, mitochondrialQ9Y2D0HumansPredicted (SEA)
Prediction Confidence Score
0.225
Applicability Domain
0.267 Low confidence
Statistical Significance
0.1054
Supporting Reference Compounds
157
E-value
820.219
Aldo-keto reductase family 1 member B1 structureClick to view 3D structureAldo-keto reductase family 1 member B1P15121HumansPredicted (SEA)
Prediction Confidence Score
0.225
Applicability Domain
0.267 Low confidence
Statistical Significance
0.0645
Supporting Reference Compounds
84
E-value
501.972
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)
Prediction Confidence Score
0.224
Applicability Domain
0.25 Low confidence
Statistical Significance
0.3411
Supporting Reference Compounds
400
E-value
2655.28
Click to view 3D structureHistamine H3 receptorQ9JI35Cavia porcellusPredicted (SEA)
Prediction Confidence Score
0.224
Applicability Domain
0.239 Low confidence
Statistical Significance
0.0618
Supporting Reference Compounds
56
E-value
481.497
Matrix metalloproteinase-9 structureClick to view 3D structureMatrix metalloproteinase-9P14780HumansPredicted (SEA)
Prediction Confidence Score
0.222
Applicability Domain
0.25 Low confidence
Statistical Significance
0.3042
Supporting Reference Compounds
292
E-value
2368.33
Polyunsaturated fatty acid 5-lipoxygenase structureClick to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP09917HumansPredicted (SEA)
Prediction Confidence Score
0.221
Applicability Domain
0.242 Low confidence
Statistical Significance
0.1906
Supporting Reference Compounds
182
E-value
1483.96
Poly [ADP-ribose] polymerase 1 structureClick to view 3D structurePoly [ADP-ribose] polymerase 1P09874HumansPredicted (SEA)
Prediction Confidence Score
0.22
Applicability Domain
0.333
Statistical Significance
0.1964
Supporting Reference Compounds
146
E-value
1529.19
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)
Prediction Confidence Score
0.218
Applicability Domain
0.237 Low confidence
Statistical Significance
0.3427
Supporting Reference Compounds
315
E-value
2667.89
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)
Prediction Confidence Score
0.216
Applicability Domain
0.227 Low confidence
Statistical Significance
0.6331
Supporting Reference Compounds
823
E-value
4928.63
Tissue factor structureClick to view 3D structureTissue factorP13726HumansPredicted (SEA)
Prediction Confidence Score
0.213
Applicability Domain
0.231 Low confidence
Statistical Significance
0.0365
Supporting Reference Compounds
29
E-value
283.838
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available