[2-(bromomethyl)phenyl]boronic acid (CED0207638)

Record Information
Version1.0
Creation Date2026-08-24 07:45:39 UTC
Update Date2026-08-24 07:45:39 UTC
SynCED IDCED0207638
Secondary Accession Numbers
  • CHEM245944
Identification
Common Name[2-(bromomethyl)phenyl]boronic acid
ClassSmall Molecule
Description
[2-(bromomethyl)phenyl]boronic acid belongs to the benzyl halides, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the formula C7H8BBrO2 and an average molecular weight of 214.85 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC7H8BBrO2
Average Molecular Mass214.850 g/mol
Monoisotopic Mass213.980 g/mol
CAS Registry Number91983-14-1
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C7H8BBrO2/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4,10-11H,5H2
InChI KeyMYVJCOQGXCONPE-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
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
1326.0 Log mg/kg [750:2400]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
Exposure Sources
Source IDSourceSectorReference
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
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.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
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
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)
Prediction Confidence Score
0.224
Applicability Domain
0.225 Low confidence
Statistical Significance
0.3567
Supporting Reference Compounds
373
E-value
2777.12
Click to view 3D structureD(2) dopamine receptorP61169RatPredicted (SEA)
Prediction Confidence Score
0.224
Applicability Domain
0.27 Low confidence
Statistical Significance
0.3498
Supporting Reference Compounds
528
E-value
2723.48
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)
Prediction Confidence Score
0.223
Applicability Domain
0.25 Low confidence
Statistical Significance
0.8293
Supporting Reference Compounds
1498
E-value
6456.27
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.299
Applicability Domain
0.346
Statistical Significance
0.0469
Supporting Reference Compounds
472
E-value
365.113
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.299
Applicability Domain
0.346
Statistical Significance
0.0394
Supporting Reference Compounds
407
E-value
307.037
Fatty-acid amide hydrolase 1 structureClick to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.286
Applicability Domain
0.346
Statistical Significance
0.0138
Supporting Reference Compounds
102
E-value
107.432
Carbonic anhydrase structureClick to view 3D structureCarbonic anhydraseQ5AJ71Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)Predicted (SEA)
Prediction Confidence Score
0.285
Applicability Domain
0.3
Statistical Significance
0.01
Supporting Reference Compounds
68
E-value
78.0049
Subtilisin BL structureClick to view 3D structureSubtilisin BLP29599Bacillus lentusPredicted (SEA)
Prediction Confidence Score
0.279
Applicability Domain
0.281 Low confidence
Statistical Significance
3.00e-05
Supporting Reference Compounds
2
E-value
0.233548
Beta-lactamase structureClick to view 3D structureBeta-lactamaseP00811Escherichia coli (strain K12)Predicted (SEA)
Prediction Confidence Score
0.268
Applicability Domain
0.281 Low confidence
Statistical Significance
6.90e-04
Supporting Reference Compounds
35
E-value
5.3716
Lipoprotein lipase structureClick to view 3D structureLipoprotein lipaseP06858HumansPredicted (SEA)
Prediction Confidence Score
0.26
Applicability Domain
0.29 Low confidence
Statistical Significance
3.60e-04
Supporting Reference Compounds
9
E-value
2.80257
Chymotrypsinogen A structureClick to view 3D structureChymotrypsinogen AP00766Bos taurusPredicted (SEA)
Prediction Confidence Score
0.259
Applicability Domain
0.346
Statistical Significance
0.0124
Supporting Reference Compounds
32
E-value
96.2216
Subtilisin Carlsberg structureClick to view 3D structureSubtilisin CarlsbergP00780Bacillus licheniformisPredicted (SEA)
Prediction Confidence Score
0.246
Applicability Domain
0.281 Low confidence
Statistical Significance
1.30e-04
Supporting Reference Compounds
2
E-value
1.01204
Transient receptor potential cation channel subfamily V member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 1Q8NER1HumansPredicted (SEA)
Prediction Confidence Score
0.238
Applicability Domain
0.3
Statistical Significance
0.0836
Supporting Reference Compounds
104
E-value
650.742
Click to view 3D structure1-deoxy-D-xylulose-5-phosphate synthaseQ4QKG6Haemophilus influenzae (strain 86-028NP)Predicted (SEA)
Prediction Confidence Score
0.236
Applicability Domain
0.244 Low confidence
Statistical Significance
0.002
Supporting Reference Compounds
2
E-value
15.492
Click to view 3D structure5-hydroxytryptamine receptor 1AP19327Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.234
Applicability Domain
0.27 Low confidence
Statistical Significance
0.2938
Supporting Reference Compounds
541
E-value
2286.98
Click to view 3D structureSodium-dependent dopamine transporterP23977Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.231
Applicability Domain
0.25 Low confidence
Statistical Significance
0.1191
Supporting Reference Compounds
203
E-value
926.873
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)
Prediction Confidence Score
0.229
Applicability Domain
0.25 Low confidence
Statistical Significance
0.32
Supporting Reference Compounds
451
E-value
2491.49
Click to view 3D structureSodium-dependent serotonin transporterP31652Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.227
Applicability Domain
0.25 Low confidence
Statistical Significance
0.205
Supporting Reference Compounds
297
E-value
1596.14
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)
Prediction Confidence Score
0.227
Applicability Domain
0.238 Low confidence
Statistical Significance
0.5373
Supporting Reference Compounds
1103
E-value
4182.6
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)
Prediction Confidence Score
0.226
Applicability Domain
0.346
Statistical Significance
0.1356
Supporting Reference Compounds
193
E-value
1055.87
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)
Prediction Confidence Score
0.226
Applicability Domain
0.25 Low confidence
Statistical Significance
0.4897
Supporting Reference Compounds
686
E-value
3812.28
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)
Prediction Confidence Score
0.226
Applicability Domain
0.25 Low confidence
Statistical Significance
0.4151
Supporting Reference Compounds
593
E-value
3231.6
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)
Prediction Confidence Score
0.226
Applicability Domain
0.25 Low confidence
Statistical Significance
0.418
Supporting Reference Compounds
506
E-value
3254.25
Trace amine-associated receptor 1 structureClick to view 3D structureTrace amine-associated receptor 1Q96RJ0HumansPredicted (SEA)
Prediction Confidence Score
0.226
Applicability Domain
0.25 Low confidence
Statistical Significance
0.0735
Supporting Reference Compounds
63
E-value
572.114
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)
Prediction Confidence Score
0.225
Applicability Domain
0.346
Statistical Significance
0.1943
Supporting Reference Compounds
242
E-value
1512.45
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available