[(e)-5-hydroperoxypent-1-enyl]benzene (CED0098459)

Record Information
Version1.0
Creation Date2026-08-18 10:34:15 UTC
Update Date2026-08-18 10:34:15 UTC
SynCED IDCED0098459
Secondary Accession Numbers
  • CHEM157230
Identification
Common Name[(e)-5-hydroperoxypent-1-enyl]benzene
ClassSmall Molecule
Description
[(e)-5-hydroperoxypent-1-enyl]benzene belongs to the styrenes, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the chemical formula C11H14O2 and an average molecular weight of 178.23 g/mol. It has been found in or released from three recorded sources, specifically electrical and electronic equipment such as antennas, amplifiers, and auxiliary devices.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC11H14O2
Average Molecular Mass178.230 g/mol
Monoisotopic Mass178.099 g/mol
CAS Registry Number87864-20-8
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C11H14O2/c12-13-10-6-2-5-9-11-7-3-1-4-8-11/h1,3-5,7-9,12H,2,6,10H2/b9-5+
InChI KeyMQSMIOKTOYAPHO-WEVVVXLNSA-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
2543.0 Log mg/kg [1400:4500]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
CEDs000505Amplifiers?Amplifiers, commonly used in various electronic devices to enhance signal strength, can be a source of synthetic chemical contamination due to the materials and processes involved in their production and disposal.Electrical & Electronic EquipmentNot Available
CEDs000506Antennas?Antennas, commonly used in communication technologies, can be a source of synthetic chemical contamination through the materials and coatings used in their construction.Electrical & Electronic EquipmentNot Available
CEDs000507Auxiliary Devices?Auxiliary devices, such as capacitors, transformers, and circuit breakers, are integral components in various electronic systems.Electrical & Electronic EquipmentNot Available
CEDs000521Fixed Capacitors And Their Manufacture?Fixed capacitors are passive electronic components used to store and release electrical energy, playing a critical role in various circuits.Electrical & Electronic EquipmentNot Available
CEDs000671Airplanes And Helicopters?Airplanes and helicopters are significant sources of synthetic chemical contamination primarily through the use of aviation fuels, lubricants, and de-icing agents.Aviation & AerospaceNot Available
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 processingNot Available
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsNot 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
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)
Prediction Confidence Score
0.337
Applicability Domain
0.389
Statistical Significance
0.042
Supporting Reference Compounds
955
E-value
327.278
Sortase A structureClick to view 3D structureSortase AQ8CM62Streptococcus mutansPredicted (SEA)
Prediction Confidence Score
0.333
Applicability Domain
0.333
Statistical Significance
0.0011
Supporting Reference Compounds
1
E-value
8.56341
Neuronal acetylcholine receptor subunit alpha-7 structureClick to view 3D structureNeuronal acetylcholine receptor subunit alpha-7P22770Gallus gallusPredicted (SEA)
Prediction Confidence Score
0.318
Applicability Domain
0.318
Statistical Significance
2.70e-04
Supporting Reference Compounds
1
E-value
2.10193
Click to view 3D structureTransient receptor potential cation channel subfamily A member 1Q6RI86Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.31
Applicability Domain
0.333
Statistical Significance
0.0016
Supporting Reference Compounds
56
E-value
12.8451
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)
Prediction Confidence Score
0.309
Applicability Domain
0.333
Statistical Significance
0.0285
Supporting Reference Compounds
315
E-value
221.559
17-beta-hydroxysteroid-dehydrogenase structureClick to view 3D structure17-beta-hydroxysteroid-dehydrogenaseO93874Cochliobolus lunatusPredicted (SEA)
Prediction Confidence Score
0.304
Applicability Domain
0.304
Statistical Significance
5.40e-04
Supporting Reference Compounds
1
E-value
4.20386
Click to view 3D structureSodium-dependent dopamine transporterP23977Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.298
Applicability Domain
0.389
Statistical Significance
0.0203
Supporting Reference Compounds
203
E-value
158.034
Cytochrome P450 1B1 structureClick to view 3D structureCytochrome P450 1B1Q16678HumansPredicted (SEA)
Prediction Confidence Score
0.296
Applicability Domain
0.333
Statistical Significance
0.0084
Supporting Reference Compounds
88
E-value
65.0819
Click to view 3D structureSodium-dependent serotonin transporterP31652Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.294
Applicability Domain
0.389
Statistical Significance
0.0342
Supporting Reference Compounds
297
E-value
266.478
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)
Prediction Confidence Score
0.289
Applicability Domain
0.333
Statistical Significance
0.0783
Supporting Reference Compounds
562
E-value
609.326
D(3) dopamine receptor structureClick to view 3D structureD(3) dopamine receptorP35462HumansPredicted (SEA)
Prediction Confidence Score
0.286
Applicability Domain
0.318
Statistical Significance
0.096
Supporting Reference Compounds
861
E-value
747.508
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
0.285
Applicability Domain
0.325
Statistical Significance
0.0141
Supporting Reference Compounds
104
E-value
109.612
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)
Prediction Confidence Score
0.281
Applicability Domain
0.364
Statistical Significance
0.1273
Supporting Reference Compounds
793
E-value
991.254
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)
Prediction Confidence Score
0.277
Applicability Domain
0.389
Statistical Significance
0.1244
Supporting Reference Compounds
823
E-value
968.834
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)
Prediction Confidence Score
0.275
Applicability Domain
0.318
Statistical Significance
0.0632
Supporting Reference Compounds
385
E-value
491.774
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)
Prediction Confidence Score
0.275
Applicability Domain
0.318
Statistical Significance
0.0474
Supporting Reference Compounds
310
E-value
369.161
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)
Prediction Confidence Score
0.275
Applicability Domain
0.333
Statistical Significance
0.3202
Supporting Reference Compounds
1538
E-value
2492.81
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)
Prediction Confidence Score
0.274
Applicability Domain
0.318
Statistical Significance
0.0735
Supporting Reference Compounds
451
E-value
571.88
Aldo-keto reductase family 1 member B1 structureClick to view 3D structureAldo-keto reductase family 1 member B1P15121HumansPredicted (SEA)
Prediction Confidence Score
0.268
Applicability Domain
0.304
Statistical Significance
0.0146
Supporting Reference Compounds
84
E-value
113.893
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.318
Statistical Significance
0.1344
Supporting Reference Compounds
527
E-value
1045.98
Aldo-keto reductase family 1 member B10 structureClick to view 3D structureAldo-keto reductase family 1 member B10O60218HumansPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.304
Statistical Significance
0.0098
Supporting Reference Compounds
49
E-value
76.2144
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21397HumansPredicted (SEA)
Prediction Confidence Score
0.266
Applicability Domain
0.306
Statistical Significance
0.0523
Supporting Reference Compounds
241
E-value
407.541
Transient receptor potential cation channel subfamily A member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily A member 1O75762HumansPredicted (SEA)
Prediction Confidence Score
0.262
Applicability Domain
0.333
Statistical Significance
0.0058
Supporting Reference Compounds
70
E-value
45.3861
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)
Prediction Confidence Score
0.262
Applicability Domain
0.275 Low confidence
Statistical Significance
0.1921
Supporting Reference Compounds
553
E-value
1495.48
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)
Prediction Confidence Score
0.261
Applicability Domain
0.318
Statistical Significance
0.1166
Supporting Reference Compounds
487
E-value
907.566
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available