1-phenylprop-2-yn-1-one (CED0028796)

Record Information
Version1.0
Creation Date2026-08-25 18:23:58 UTC
Update Date2026-08-25 18:23:58 UTC
SynCED IDCED0028796
Secondary Accession Numbers
  • CHEM268631
Identification
Common Name1-phenylprop-2-yn-1-one
ClassSmall Molecule
Description
1-phenylprop-2-yn-1-one is an organic compound with the formula C9H6O and an average molecular weight of 130.14 g/mol. 1-phenylprop-2-yn-1-one belongs to the benzoyl derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has been found in or released from one recorded source: building and construction floors.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC9H6O
Average Molecular Mass130.140 g/mol
Monoisotopic Mass130.042 g/mol
CAS Registry Number3623-15-2
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C9H6O/c1-2-9(10)8-6-4-3-5-7-8/h1,3-7H
InChI KeyJITPLZPWKYUTDM-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
899.0 Log mg/kg [510:1600]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
CEDs000497Floors?Floors in built environments can be a significant source of synthetic chemical contamination due to the materials and finishes used in their construction.Building & ConstructionPubChem
CEDs000511Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.Electrical & Electronic EquipmentPubChem
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
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionPubChem
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
CEDs000733Walking Sticks?Walking sticks, while primarily designed for mobility assistance, can be sources of synthetic chemical contamination if not properly manufactured or maintained.Healthcare, pharmaceuticals & veterinary productsPubChem
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
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 productsPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Sortase A structureClick to view 3D structureSortase AQ8CM62Streptococcus mutansPredicted (SEA)
Prediction Confidence Score
0.414
Applicability Domain
0.414
Statistical Significance
3.60e-04
Supporting Reference Compounds
1
E-value
2.80257
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.364
Applicability Domain
0.429
Statistical Significance
0.0098
Supporting Reference Compounds
332
E-value
75.9808
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)
Prediction Confidence Score
0.352
Applicability Domain
0.5
Statistical Significance
3.10e-04
Supporting Reference Compounds
40
E-value
2.41333
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)
Prediction Confidence Score
0.341
Applicability Domain
0.5
Statistical Significance
0.0014
Supporting Reference Compounds
55
E-value
10.7432
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.339
Applicability Domain
0.429
Statistical Significance
0.0203
Supporting Reference Compounds
472
E-value
158.112
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.338
Applicability Domain
0.429
Statistical Significance
0.0181
Supporting Reference Compounds
407
E-value
140.596
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.334
Applicability Domain
0.429
Statistical Significance
0.0174
Supporting Reference Compounds
372
E-value
135.302
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)
Prediction Confidence Score
0.334
Applicability Domain
0.414
Statistical Significance
0.0176
Supporting Reference Compounds
315
E-value
136.937
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P12337Oryctolagus cuniculusPredicted (SEA)
Prediction Confidence Score
0.331
Applicability Domain
0.5
Statistical Significance
6.00e-05
Supporting Reference Compounds
9
E-value
0.467095
Cytochrome P450 1B1 structureClick to view 3D structureCytochrome P450 1B1Q16678HumansPredicted (SEA)
Prediction Confidence Score
0.328
Applicability Domain
0.414
Statistical Significance
0.005
Supporting Reference Compounds
88
E-value
38.9246
Nicotinate phosphoribosyltransferase structureClick to view 3D structureNicotinate phosphoribosyltransferaseQ6XQN6HumansPredicted (SEA)
Prediction Confidence Score
0.324
Applicability Domain
0.5
Statistical Significance
2.30e-04
Supporting Reference Compounds
12
E-value
1.79053
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)
Prediction Confidence Score
0.322
Applicability Domain
0.414
Statistical Significance
0.099
Supporting Reference Compounds
1538
E-value
771.019
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)
Prediction Confidence Score
0.32
Applicability Domain
0.423
Statistical Significance
0.0413
Supporting Reference Compounds
553
E-value
321.595
Histone deacetylase 1 structureClick to view 3D structureHistone deacetylase 1Q13547HumansPredicted (SEA)
Prediction Confidence Score
0.316
Applicability Domain
0.423
Statistical Significance
0.0473
Supporting Reference Compounds
497
E-value
367.993
Histone deacetylase 2 structureClick to view 3D structureHistone deacetylase 2Q92769HumansPredicted (SEA)
Prediction Confidence Score
0.306
Applicability Domain
0.423
Statistical Significance
0.0337
Supporting Reference Compounds
307
E-value
262.352
Click to view 3D structureLignostilbene alpha, beta-dioxygenaseO87171Sphingomonas paucimobilisPredicted (SEA)
Prediction Confidence Score
0.303
Applicability Domain
0.303
Statistical Significance
2.60e-04
Supporting Reference Compounds
1
E-value
2.02408
Histone deacetylase 8 structureClick to view 3D structureHistone deacetylase 8Q9BY41HumansPredicted (SEA)
Prediction Confidence Score
0.298
Applicability Domain
0.423
Statistical Significance
0.0436
Supporting Reference Compounds
317
E-value
339.345
Click to view 3D structureHeat shock factor protein 1P38532Mus musculusPredicted (SEA)
Prediction Confidence Score
0.296
Applicability Domain
0.359
Statistical Significance
0.0093
Supporting Reference Compounds
166
E-value
72.3998
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)
Prediction Confidence Score
0.295
Applicability Domain
0.345
Statistical Significance
0.0133
Supporting Reference Compounds
151
E-value
103.617
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)
Prediction Confidence Score
0.292
Applicability Domain
0.306
Statistical Significance
0.0124
Supporting Reference Compounds
136
E-value
96.2995
Click to view 3D structureS-sulfocysteine synthaseQ79FV4Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)Predicted (SEA)
Prediction Confidence Score
0.289
Applicability Domain
0.289 Low confidence
Statistical Significance
0.0049
Supporting Reference Compounds
1
E-value
38.1461
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2Q3I4V7Cryptococcus neoformansPredicted (SEA)
Prediction Confidence Score
0.289
Applicability Domain
0.429
Statistical Significance
0.0076
Supporting Reference Compounds
60
E-value
59.0097
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)
Prediction Confidence Score
0.287
Applicability Domain
0.304
Statistical Significance
0.019
Supporting Reference Compounds
193
E-value
147.68
Metabotropic glutamate receptor 5 structureClick to view 3D structureMetabotropic glutamate receptor 5P41594HumansPredicted (SEA)
Prediction Confidence Score
0.286
Applicability Domain
0.5
Statistical Significance
0.0052
Supporting Reference Compounds
89
E-value
40.7151
Luciferin 4-monooxygenase structureClick to view 3D structureLuciferin 4-monooxygenaseP08659Photinus pyralisPredicted (SEA)
Prediction Confidence Score
0.286
Applicability Domain
0.364
Statistical Significance
0.0162
Supporting Reference Compounds
114
E-value
126.427
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available