1-ethyl-4-[2-(4-methoxyphenyl)ethynyl]benzene (CED0064322)

Record Information
Version1.0
Creation Date2026-08-19 19:17:26 UTC
Update Date2026-08-19 19:17:26 UTC
SynCED IDCED0064322
Secondary Accession Numbers
  • CHEM192124
Identification
Common Name1-ethyl-4-[2-(4-methoxyphenyl)ethynyl]benzene
ClassSmall Molecule
Description
1-ethyl-4-[2-(4-methoxyphenyl)ethynyl]benzene belongs to the anisoles, a subclass of phenol ethers within the organic compounds. This benzenoid compound has the formula C17H16O and an average molecular weight of 236.31 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC17H16O
Average Molecular Mass236.310 g/mol
Monoisotopic Mass236.120 g/mol
CAS Registry Number63221-88-5
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C17H16O/c1-3-14-4-6-15(7-5-14)8-9-16-10-12-17(18-2)13-11-16/h4-7,10-13H,3H2,1-2H3
InChI KeyYWDALJMLXXWXFP-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
1725.0 Log mg/kg [970:3100]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
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
CEDs000743Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.Wastewater, sanitation & biosolidsPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
CEDs03132Dewatered SludgeWastewater, sanitation & biosolidsPMC12339604
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Inward rectifier potassium channel 2 structureClick to view 3D structureInward rectifier potassium channel 2P35561Mus musculusPredicted (SEA)
Prediction Confidence Score
0.35
Applicability Domain
0.35
Statistical Significance
6.40e-04
Supporting Reference Compounds
1
E-value
4.98235
Click to view 3D structureAryl hydrocarbon receptorO02747Oryctolagus cuniculusPredicted (SEA)
Prediction Confidence Score
0.312
Applicability Domain
0.333
Statistical Significance
7.30e-04
Supporting Reference Compounds
7
E-value
5.68299
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.306
Applicability Domain
0.344
Statistical Significance
0.0407
Supporting Reference Compounds
472
E-value
317.08
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21396Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.295
Applicability Domain
0.424
Statistical Significance
0.0065
Supporting Reference Compounds
66
E-value
50.6798
Metabotropic glutamate receptor 3 structureClick to view 3D structureMetabotropic glutamate receptor 3Q14832HumansPredicted (SEA)
Prediction Confidence Score
0.294
Applicability Domain
0.36
Statistical Significance
0.0016
Supporting Reference Compounds
40
E-value
12.6116
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)
Prediction Confidence Score
0.291
Applicability Domain
0.317
Statistical Significance
0.0947
Supporting Reference Compounds
793
E-value
737.466
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP08909RatPredicted (SEA)
Prediction Confidence Score
0.289
Applicability Domain
0.324
Statistical Significance
0.0315
Supporting Reference Compounds
185
E-value
245.147
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansPredicted (SEA)
Prediction Confidence Score
0.288
Applicability Domain
0.333
Statistical Significance
0.0167
Supporting Reference Compounds
201
E-value
129.93
Metabotropic glutamate receptor 3 structureClick to view 3D structureMetabotropic glutamate receptor 3P31422Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.288
Applicability Domain
0.375
Statistical Significance
0.0015
Supporting Reference Compounds
39
E-value
11.9109
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.286
Applicability Domain
0.333
Statistical Significance
0.0533
Supporting Reference Compounds
407
E-value
415.014
Interstitial collagenase structureClick to view 3D structureInterstitial collagenaseP03956HumansPredicted (SEA)
Prediction Confidence Score
0.285
Applicability Domain
0.353
Statistical Significance
0.0423
Supporting Reference Compounds
258
E-value
329.536
Click to view 3D structure5-hydroxytryptamine receptor 2BP30994Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.285
Applicability Domain
0.424
Statistical Significance
0.0046
Supporting Reference Compounds
40
E-value
36.122
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)
Prediction Confidence Score
0.283
Applicability Domain
0.353
Statistical Significance
0.0645
Supporting Reference Compounds
400
E-value
502.439
Click to view 3D structureSigma non-opioid intracellular receptor 1Q60492Cavia porcellusPredicted (SEA)
Prediction Confidence Score
0.283
Applicability Domain
0.357
Statistical Significance
0.0513
Supporting Reference Compounds
229
E-value
399.444
Click to view 3D structureSodium-dependent serotonin transporterP31652Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.282
Applicability Domain
0.424
Statistical Significance
0.045
Supporting Reference Compounds
297
E-value
350.244
Click to view 3D structureBeta-1 adrenergic receptorB0FL73Cavia porcellusPredicted (SEA)
Prediction Confidence Score
0.282
Applicability Domain
0.4
Statistical Significance
0.0029
Supporting Reference Compounds
37
E-value
22.732
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)
Prediction Confidence Score
0.28
Applicability Domain
0.298 Low confidence
Statistical Significance
0.193
Supporting Reference Compounds
1130
E-value
1502.65
Collagenase 3 structureClick to view 3D structureCollagenase 3P45452HumansPredicted (SEA)
Prediction Confidence Score
0.28
Applicability Domain
0.353
Statistical Significance
0.0494
Supporting Reference Compounds
269
E-value
384.809
Stromelysin-1 structureClick to view 3D structureStromelysin-1P08254HumansPredicted (SEA)
Prediction Confidence Score
0.279
Applicability Domain
0.353
Statistical Significance
0.0454
Supporting Reference Compounds
200
E-value
353.202
Sodium/iodide cotransporter structureClick to view 3D structureSodium/iodide cotransporterQ63008Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.278
Applicability Domain
0.278 Low confidence
Statistical Significance
0.0028
Supporting Reference Compounds
1
E-value
21.8756
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)
Prediction Confidence Score
0.278
Applicability Domain
0.317
Statistical Significance
0.0654
Supporting Reference Compounds
451
E-value
509.134
Protein RecA structureClick to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.274
Applicability Domain
0.298 Low confidence
Statistical Significance
0.0361
Supporting Reference Compounds
296
E-value
281.347
Serine/threonine-protein kinase toxin HipA structureClick to view 3D structureSerine/threonine-protein kinase toxin HipAP23874Escherichia coli (strain K12)Predicted (SEA)
Prediction Confidence Score
0.273
Applicability Domain
0.273 Low confidence
Statistical Significance
0.0024
Supporting Reference Compounds
1
E-value
18.4503
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)
Prediction Confidence Score
0.271
Applicability Domain
0.357
Statistical Significance
0.1192
Supporting Reference Compounds
562
E-value
928.118
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)
Prediction Confidence Score
0.27
Applicability Domain
0.298 Low confidence
Statistical Significance
0.106
Supporting Reference Compounds
593
E-value
825.046
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available