(4-pentylphenyl)boronic acid (CED0065201)

Record Information
Version1.0
Creation Date2026-08-18 11:52:21 UTC
Update Date2026-08-18 11:52:21 UTC
SynCED IDCED0065201
Secondary Accession Numbers
  • CHEM158860
Identification
Common Name(4-pentylphenyl)boronic acid
ClassSmall Molecule
Description
(4-pentylphenyl)boronic acid belongs to the benzene and substituted derivatives, a class of benzenoids within the organic compounds. This compound has the chemical formula C11H17BO2 and an average molecular weight of 192.06 g/mol. It has been identified as being found in or released from one recorded source: Electrical & Electronic Equipment (Auxiliary Devices).
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC11H17BO2
Average Molecular Mass192.060 g/mol
Monoisotopic Mass192.132 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C11H17BO2/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h6-9,13-14H,2-5H2,1H3
InChI KeyUZRMPSOGFATLJE-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
3869.0 Log mg/kg [2200:6900]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 EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000507Auxiliary Devices?Auxiliary devices, such as capacitors, transformers, and circuit breakers, are integral components in various electronic systems.Electrical & Electronic EquipmentNot Available
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 & cookwareNot Available
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsNot Available
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Lipoprotein lipase structureClick to view 3D structureLipoprotein lipaseP06858HumansPredicted (SEA)
Prediction Confidence Score
0.631
Applicability Domain
0.96
Statistical Significance
1.00e-05
Supporting Reference Compounds
9
E-value
0.0778492
Click to view 3D structureSarcoplasmic/endoplasmic reticulum calcium ATPase 3Q64518Mus musculusPredicted (SEA)
Prediction Confidence Score
0.586
Applicability Domain
0.586
Statistical Significance
1.00e-05
Supporting Reference Compounds
1
E-value
0.0778492
Fatty-acid amide hydrolase 1 structureClick to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.502
Applicability Domain
0.96
Statistical Significance
6.70e-04
Supporting Reference Compounds
102
E-value
5.2159
Troponin C, slow skeletal and cardiac muscles structureClick to view 3D structureTroponin C, slow skeletal and cardiac musclesP63316HumansPredicted (SEA)
Prediction Confidence Score
0.472
Applicability Domain
0.472
Statistical Significance
4.00e-05
Supporting Reference Compounds
2
E-value
0.311397
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
0.472
Applicability Domain
0.96
Statistical Significance
5.70e-04
Supporting Reference Compounds
104
E-value
4.43741
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.472
Applicability Domain
0.88
Statistical Significance
0.0025
Supporting Reference Compounds
472
E-value
19.5402
Click to view 3D structureEndothelial lipaseQ9Y5X9HumansPredicted (SEA)
Prediction Confidence Score
0.457
Applicability Domain
0.96
Statistical Significance
1.00e-05
Supporting Reference Compounds
9
E-value
0.0778492
Carbonic anhydrase structureClick to view 3D structureCarbonic anhydraseQ5AJ71Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)Predicted (SEA)
Prediction Confidence Score
0.456
Applicability Domain
0.88
Statistical Significance
3.30e-04
Supporting Reference Compounds
68
E-value
2.56902
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.442
Applicability Domain
0.88
Statistical Significance
0.0037
Supporting Reference Compounds
407
E-value
28.6485
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)
Prediction Confidence Score
0.417
Applicability Domain
0.586
Statistical Significance
0.0084
Supporting Reference Compounds
593
E-value
65.1598
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)
Prediction Confidence Score
0.391
Applicability Domain
0.586
Statistical Significance
0.0066
Supporting Reference Compounds
506
E-value
51.3026
Monoglyceride lipase structureClick to view 3D structureMonoglyceride lipaseQ99685HumansPredicted (SEA)
Prediction Confidence Score
0.382
Applicability Domain
0.96
Statistical Significance
0.0014
Supporting Reference Compounds
76
E-value
10.7432
Adenosine receptor A3 structureClick to view 3D structureAdenosine receptor A3P0DMS8HumansPredicted (SEA)
Prediction Confidence Score
0.368
Applicability Domain
0.586
Statistical Significance
0.0099
Supporting Reference Compounds
391
E-value
77.46
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansPredicted (SEA)
Prediction Confidence Score
0.367
Applicability Domain
0.586
Statistical Significance
0.0044
Supporting Reference Compounds
201
E-value
34.5651
Beta-lactamase structureClick to view 3D structureBeta-lactamaseP00811Escherichia coli (strain K12)Predicted (SEA)
Prediction Confidence Score
0.367
Applicability Domain
0.429
Statistical Significance
1.50e-04
Supporting Reference Compounds
35
E-value
1.16774
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)
Prediction Confidence Score
0.365
Applicability Domain
0.586
Statistical Significance
0.0102
Supporting Reference Compounds
487
E-value
79.7176
Substance-K receptor structureClick to view 3D structureSubstance-K receptorP21452HumansPredicted (SEA)
Prediction Confidence Score
0.363
Applicability Domain
0.586
Statistical Significance
0.0076
Supporting Reference Compounds
118
E-value
59.4768
Sphingosine 1-phosphate receptor 3 structureClick to view 3D structureSphingosine 1-phosphate receptor 3Q99500HumansPredicted (SEA)
Prediction Confidence Score
0.353
Applicability Domain
0.472
Statistical Significance
0.0019
Supporting Reference Compounds
59
E-value
15.0249
Sphingosine 1-phosphate receptor 1 structureClick to view 3D structureSphingosine 1-phosphate receptor 1P21453HumansPredicted (SEA)
Prediction Confidence Score
0.352
Applicability Domain
0.472
Statistical Significance
0.0027
Supporting Reference Compounds
126
E-value
21.0971
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)
Prediction Confidence Score
0.351
Applicability Domain
0.586
Statistical Significance
0.0119
Supporting Reference Compounds
451
E-value
92.8741
Sphingosine 1-phosphate receptor 4 structureClick to view 3D structureSphingosine 1-phosphate receptor 4O95977HumansPredicted (SEA)
Prediction Confidence Score
0.346
Applicability Domain
0.472
Statistical Significance
0.0013
Supporting Reference Compounds
117
E-value
10.5096
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)
Prediction Confidence Score
0.342
Applicability Domain
0.586
Statistical Significance
0.0289
Supporting Reference Compounds
823
E-value
224.673
Sphingosine-1-phosphate transporter SPNS2 structureClick to view 3D structureSphingosine-1-phosphate transporter SPNS2Q8IVW8HumansPredicted (SEA)
Prediction Confidence Score
0.34
Applicability Domain
0.34
Statistical Significance
2.20e-04
Supporting Reference Compounds
1
E-value
1.71268
Click to view 3D structureSphingosine-1-phosphate transporter SPNS2Q91VM4Mus musculusPredicted (SEA)
Prediction Confidence Score
0.34
Applicability Domain
0.34
Statistical Significance
2.40e-04
Supporting Reference Compounds
1
E-value
1.86838
Sphingosine 1-phosphate receptor 2 structureClick to view 3D structureSphingosine 1-phosphate receptor 2O95136HumansPredicted (SEA)
Prediction Confidence Score
0.338
Applicability Domain
0.472
Statistical Significance
0.001
Supporting Reference Compounds
79
E-value
8.17417
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available