2-(2-bromo-5-fluorophenyl)propanoic acid (CED0226960)

Record Information
Version1.0
Creation Date2026-08-25 20:37:15 UTC
Update Date2026-08-25 20:37:15 UTC
Accession NumberCHEM269991
Identification
Common Name2-(2-bromo-5-fluorophenyl)propanoic acid
ClassSmall Molecule
Description
2-(2-bromo-5-fluorophenyl)propanoic acid belongs to the phenylpropanoic acids, a class of phenylpropanoids and polyketides within the organic compounds. It has the chemical formula C9H8BrFO2 and an average molecular weight of 247.06 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC9H8BrFO2
Average Molecular Mass247.060 g/mol
Monoisotopic Mass245.969 g/mol
CAS Registry Number1515827-32-3
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C9H8BrFO2/c1-5(9(12)13)7-4-6(11)2-3-8(7)10/h2-5H,1H3,(H,12,13)
InChI KeyQPLNSFMQKPZFTA-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
1187.0Log mg/kg[670:2100]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
642FootwearTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)26.5466
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)43.5956
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P05979Ovis ariesPredicted (SEA)20.3186
Aldo-keto reductase family 1 member C3 structureClick to view 3D structureAldo-keto reductase family 1 member C3P42330HumansPredicted (SEA)19.9294
Click to view 3D structureSolute carrier family 22 member 6Q4U2R8HumansPredicted (SEA)2.10193
Aldo-keto reductase family 1 member C2 structureClick to view 3D structureAldo-keto reductase family 1 member C2P52895HumansPredicted (SEA)20.7857
Click to view 3D structureProstaglandin G/H synthase 1Q63921Rattus norvegicusPredicted (SEA)1.16774
Click to view 3D structureProstaglandin G/H synthase 2P79208Ovis ariesPredicted (SEA)17.5939
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2Q05769Mus musculusPredicted (SEA)32.9302
Aldo-keto reductase family 1 member B1 structureClick to view 3D structureAldo-keto reductase family 1 member B1P15121HumansPredicted (SEA)105.953
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)2162.26
Solute carrier family 22 member 6 structureClick to view 3D structureSolute carrier family 22 member 6O35956Rattus norvegicusPredicted (SEA)4.9045
Aldo-keto reductase family 1 member B10 structureClick to view 3D structureAldo-keto reductase family 1 member B10O60218HumansPredicted (SEA)89.838
Scytalone dehydratase structureClick to view 3D structureScytalone dehydrataseP56221Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)Predicted (SEA)9.57545
Aldo-keto reductase family 1 member C4 structureClick to view 3D structureAldo-keto reductase family 1 member C4P17516HumansPredicted (SEA)52.4704
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)1058.98
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)3874.24
Collagenase 3 structureClick to view 3D structureCollagenase 3P45452HumansPredicted (SEA)892.775
Click to view 3D structureBranched-chain alpha-ketoacid dehydrogenase kinaseO55028Mus musculusPredicted (SEA)5.76084
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)4062.33
Histone deacetylase 4 structureClick to view 3D structureHistone deacetylase 4P56524HumansPredicted (SEA)902.506
Prostaglandin D2 receptor 2 structureClick to view 3D structureProstaglandin D2 receptor 2Q9Y5Y4HumansPredicted (SEA)177.808
Dipeptidyl peptidase 9 structureClick to view 3D structureDipeptidyl peptidase 9Q86TI2HumansPredicted (SEA)103.617
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)529.608
Histone deacetylase 5 structureClick to view 3D structureHistone deacetylase 5Q9UQL6HumansPredicted (SEA)775.456
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available