2-acetyloxy-5-bromobenzoic acid (CED0226105)

Record Information
Version1.0
Creation Date2026-08-25 18:51:55 UTC
Update Date2026-08-25 18:51:55 UTC
Accession NumberCHEM268924
Identification
Common Name2-acetyloxy-5-bromobenzoic acid
ClassSmall Molecule
Description
2-acetyloxy-5-bromobenzoic acid belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It is a benzenoid with the formula C9H7BrO4 and an average molecular weight of 259.05 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC9H7BrO4
Average Molecular Mass259.050 g/mol
Monoisotopic Mass257.953 g/mol
CAS Registry Number1503-53-3
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C9H7BrO4/c1-5(11)14-8-3-2-6(10)4-7(8)9(12)13/h2-4H,1H3,(H,12,13)
InChI KeyVRJBEVQGJOSGOX-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
1018.0Log mg/kg[570:1800]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureComplement factor DP32038Rattus norvegicusPredicted (SEA)0.0778492
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)47.8773
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)30.2833
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)125.259
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)113.66
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)57.0635
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)138.494
Nicotinate phosphoribosyltransferase structureClick to view 3D structureNicotinate phosphoribosyltransferaseQ6XQN6HumansPredicted (SEA)1.32344
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)542.609
Click to view 3D structureCarbonic anhydrase 15Q99N23Mus musculusPredicted (SEA)34.7208
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)69.5972
Click to view 3D structureProstaglandin G/H synthase 1P05979Ovis ariesPredicted (SEA)27.2472
Click to view 3D structureCarbonic anhydrase 13Q9D6N1Mus musculusPredicted (SEA)31.9182
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)103.773
Click to view 3D structureProline--tRNA ligase, cytoplasmicP78600Candida albicansPredicted (SEA)1.63483
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)256.825
Carbonic anhydrase 3 structureClick to view 3D structureCarbonic anhydrase 3P07451HumansPredicted (SEA)26.4687
p-hydroxybenzoate hydroxylase structureClick to view 3D structurep-hydroxybenzoate hydroxylaseP00438Pseudomonas fluorescensPredicted (SEA)23.2769
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)105.408
Complement factor D structureClick to view 3D structureComplement factor DP00746HumansPredicted (SEA)11.5995
Click to view 3D structureProstaglandin G/H synthase 2P79208Ovis ariesPredicted (SEA)24.0554
Click to view 3D structureProlyl oligopeptidase family proteinA6H249Flavobacterium psychrophilum (strain JIP02/86 / ATCC 49511)Predicted (SEA)1.32344
Click to view 3D structureCarbonic anhydrase 5B, mitochondrialQ9Y2D0HumansPredicted (SEA)114.983
Transthyretin structureClick to view 3D structureTransthyretinP02766HumansPredicted (SEA)33.0859
Click to view 3D structurePyruvate kinaseQ6GG09Staphylococcus aureus (strain MRSA252)Predicted (SEA)4.43741
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available