Dimethyl fumarate (CED0002402)

Record Information
Version1.0
Creation Date2026-04-14 17:34:08 UTC
Update Date2026-08-23 15:32:12 UTC
Accession NumberCHEM130294
Identification
Common NameDimethyl fumarate
ClassSmall Molecule
Description
Dimethyl fumarate is an organic compound with the formula C6H8O4 and an average molecular weight of 144.13 g/mol. Dimethyl fumarate belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds. This substance is recorded as being found in or released from six specific sources. These include electrical and electronic equipment, specifically antennas, gas filled discharge tubes with solid cathode, and power cables. It is also found in healthcare, pharmaceuticals, and veterinary products as immunosuppressants, as well as in food, food processing, and cookware for processing meats. Additionally, it is associated with household cleaning and consumer products, specifically non electric simulated smoking devices. The recorded exposure route for this compound is oral. In terms of biological activity, dimethyl fumarate has two recorded protein targets. It acts as a binder and inhibitor, specifically serving as a binder of Transcription factor p65 (RELA) and Kelch-like ECH-associated protein 1 (KEAP1).
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC6H8O4
Average Molecular Mass144.125 g/mol
Monoisotopic Mass144.042 g/mol
CAS Registry Number624-49-7
IUPAC NameNot Available
Traditional NameNot Available
SMILESCOC(=O)C=CC(=O)OC
InChI IdentifierInChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+
InChI KeyLDCRTTXIJACKKU-ONEGZZNKSA-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 RolesNot Available
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
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrumsplash10-03di-9600000000-85c5795d39a711edce4aNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-03di-9500000000-ef1a2c817c752048ca3dNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-014i-6900000000-b4104322040a20afbf87Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-03di-9500000000-38079515fe54a7a128d6Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-03di-9500000000-8e3b99fc3ddb06539d43Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-03di-9800000000-d3ec2acefa5532f1d130Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-03el-9600000000-d44c916d867c4271a013Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01ot-0900000000-52a1c7b06f3e21edf137Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01ot-3900000000-2c7c53ab39a3c1688bacNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-06sr-9200000000-509f89775c164df76c24Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0900000000-40c63012b9511f8490e3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01ox-2900000000-c0fd047df97ddf890ee1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-9200000000-89cb0515dab9e09d5146Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01p9-9500000000-33bc0abdab46b5a42b1fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0k9l-9000000000-12b87d2f6c05d6047916Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0zfr-9000000000-cc19a5706e05ef5eb348Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-1900000000-1d56ae91abb29a4fba91Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0gx0-9300000000-13e505571c984fd1ebfbNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-066r-9000000000-494ce88adb3552f6a330Not AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
2638.0Log mg/kg[1500:4700]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
362ImmunosuppressantsHealthcare, pharmaceuticals & veterinary productsNot Available
506AntennasElectrical & Electronic EquipmentNot Available
523Gas Filled Discharge Tubes With Solid CathodeElectrical & Electronic EquipmentNot Available
529Power CablesElectrical & Electronic EquipmentNot Available
552Processing MeatsFood, food processing & cookwareNot Available
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
578Making CigarsIndustrial manufacturing & chemical processingNot Available
592Marine Propulsion Or SteeringMarine, shipping & aquacultureNot Available
640Embroidering And TuftingTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
647Multicolour DyeingTextiles, leather & furnishingsNot Available
651Purses Money Bags WalletsTextiles, leather & furnishingsNot Available
653SewingTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Nuclear factor erythroid 2-related factor 2 structureClick to view 3D structureNuclear factor erythroid 2-related factor 2Q16236HumansPredicted (SEA)2.80257
Hydroxycarboxylic acid receptor 2 structureClick to view 3D structureHydroxycarboxylic acid receptor 2Q8TDS4HumansPredicted (SEA)2.88042
Click to view 3D structureCytochrome P450 2C23P24470Rattus norvegicusPredicted (SEA)4.35956
Transcription factor EB structureClick to view 3D structureTranscription factor EBP19484HumansPredicted (SEA)31.6068
Glutamine--fructose-6-phosphate aminotransferase [isomerizing] 1 structureClick to view 3D structureGlutamine--fructose-6-phosphate aminotransferase [isomerizing] 1Q06210HumansPredicted (SEA)0.700643
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)1128.74
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)1328.73
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)1313.71
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)1185.57
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)794.685
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)1626.19
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)1076.34
Tissue factor structureClick to view 3D structureTissue factorP13726HumansPredicted (SEA)154.297
Polyunsaturated fatty acid 5-lipoxygenase structureClick to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP09917HumansPredicted (SEA)1041.0
Aldo-keto reductase family 1 member B1 structureClick to view 3D structureAldo-keto reductase family 1 member B1P15121HumansPredicted (SEA)489.672
Fructose-bisphosphate aldolase class 2 structureClick to view 3D structureFructose-bisphosphate aldolase class 2P0AB71Escherichia coli (strain K12)Predicted (SEA)2.33548
Matrix metalloproteinase-9 structureClick to view 3D structureMatrix metalloproteinase-9P14780HumansPredicted (SEA)2618.46
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)4487.31
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)1196.31
Amyloid-beta precursor protein structureClick to view 3D structureAmyloid-beta precursor proteinP05067HumansPredicted (SEA)1459.52
Broad substrate specificity ATP-binding cassette transporter ABCG2 structureClick to view 3D structureBroad substrate specificity ATP-binding cassette transporter ABCG2Q9UNQ0HumansPredicted (SEA)2059.81
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)3632.13
Poly [ADP-ribose] polymerase 1 structureClick to view 3D structurePoly [ADP-ribose] polymerase 1P09874HumansPredicted (SEA)2097.8
Click to view 3D structure11-beta-hydroxysteroid dehydrogenase 1P16232Rattus norvegicusPredicted (SEA)90.3051
Histone deacetylase 1 structureClick to view 3D structureHistone deacetylase 1Q13547HumansPredicted (SEA)4773.4
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available