2-(Bromomethyl)propenoic acid (CED0186778)

Record Information
Version1.0
Creation Date2026-04-04 13:06:56 UTC
Update Date2026-08-22 17:07:55 UTC
Accession NumberCHEM074729
Identification
Common Name2-(Bromomethyl)propenoic acid
ClassSmall Molecule
Description
2-(Bromomethyl)propenoic acid is an organic compound with the formula C4H5Br1O2 and an average molecular weight of 164.99 g/mol. 2-(Bromomethyl)propenoic acid belongs to the carboxylic acids, a subclass of carboxylic acids and derivatives within the organic compounds. This substance has been recorded as being found in or released from a single source: food, food processing and cookware, specifically during the processing of fish.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC4H5Br1O2
Average Molecular Mass164.986 g/mol
Monoisotopic Mass163.947 g/mol
CAS Registry Number72707-66-5
IUPAC NameNot Available
Traditional NameNot Available
SMILESOC(=O)C(=C)CBr
InChI IdentifierInChI=1S/C4H5BrO2/c1-3(2-5)4(6)7/h1-2H2,(H,6,7)
InChI KeyNOOYFQLPKUQDNE-UHFFFAOYSA-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
SpectraNot Available
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
651.0Log mg/kg[370:1200]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
551Processing FishFood, food processing & cookwareNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureAminodeoxyfutalosine synthaseQ5SK48Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579)Predicted (SEA)5.0602
Click to view 3D structureBeta-lactamase VIM-1Q9XAY4Pseudomonas aeruginosaPredicted (SEA)1.24559
Click to view 3D structurePhospho-2-dehydro-3-deoxyheptonate aldolaseC3TIE2Escherichia coliPredicted (SEA)1.01204
Glutamate receptor ionotropic, kainate 1 structureClick to view 3D structureGlutamate receptor ionotropic, kainate 1P39086HumansPredicted (SEA)24.9118
Glutamate receptor ionotropic, kainate 2 structureClick to view 3D structureGlutamate receptor ionotropic, kainate 2Q13002HumansPredicted (SEA)21.0971
Egl nine homolog 1 structureClick to view 3D structureEgl nine homolog 1Q9GZT9HumansPredicted (SEA)550.55
Metabotropic glutamate receptor 2 structureClick to view 3D structureMetabotropic glutamate receptor 2Q14416HumansPredicted (SEA)1543.44
Metabotropic glutamate receptor 1 structureClick to view 3D structureMetabotropic glutamate receptor 1Q13255HumansPredicted (SEA)1416.78
Click to view 3D structureAsc-type amino acid transporter 1P63116RatPredicted (SEA)13.8572
Click to view 3D structureSodium- and chloride-dependent GABA transporter 2P31646Rattus norvegicusPredicted (SEA)15.1806
Olfactory receptor 51E2 structureClick to view 3D structureOlfactory receptor 51E2Q9H255HumansPredicted (SEA)11.2103
Methylcytosine dioxygenase TET2 structureClick to view 3D structureMethylcytosine dioxygenase TET2Q6N021HumansPredicted (SEA)201.552
Click to view 3D structureProlyl 4-hydroxylase subunit alpha-1P54001Rattus norvegicusPredicted (SEA)14.7914
Lysine-specific demethylase 5C structureClick to view 3D structureLysine-specific demethylase 5CP41229HumansPredicted (SEA)2346.38
Click to view 3D structureGlutamate receptor 4P48058HumansPredicted (SEA)223.817
Metallo-beta-lactamase type 2 structureClick to view 3D structureMetallo-beta-lactamase type 2C7C422Klebsiella pneumoniaePredicted (SEA)662.108
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)5987.77
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)4534.25
Lysine-specific demethylase 2A structureClick to view 3D structureLysine-specific demethylase 2AQ9Y2K7HumansPredicted (SEA)2306.98
Histone lysine demethylase PHF8 structureClick to view 3D structureHistone lysine demethylase PHF8Q9UPP1HumansPredicted (SEA)452.148
Click to view 3D structureFumarate hydratase, mitochondrialP10173Sus scrofaPredicted (SEA)2.33548
Gamma-aminobutyric acid receptor subunit rho-1 structureClick to view 3D structureGamma-aminobutyric acid receptor subunit rho-1P24046HumansPredicted (SEA)14.7914
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)5107.77
Glutamate receptor 1 structureClick to view 3D structureGlutamate receptor 1P42261HumansPredicted (SEA)718.081
Click to view 3D structureSodium- and chloride-dependent betaine transporterP48065HumansPredicted (SEA)33.0859
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available