METHYL 2-PYRROLYL KETONE (CED0020675)

Record Information
Version1.0
Creation Date2016-05-19 02:17:08 UTC
Update Date2026-08-23 14:15:39 UTC
SynCED IDCED0020675
Secondary Accession Numbers
  • CHEM006734
Identification
Common NameMETHYL 2-PYRROLYL KETONE
ClassSmall Molecule
Description
METHYL 2-PYRROLYL KETONE belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. This organic oxygen compound has the chemical formula C6H7NO and an average molecular weight of 109.13 g/mol. Industrially, the compound serves as a fragrance, as well as a flavouring and nutrient. It is found in or released from 16 recorded sources across various sectors. In the category of household cleaning and consumer products, it is associated with perfumes within detergents and soaps, cigar cigarettes, non electric simulated smoking devices, other smoking requisites, and pipe accessories, among four other sources. Within food, food processing and cookware, it is found in food contact materials, the preparation of malt, the preparation of wort, the preparation of wine or sparkling wine, and fermentation processes for beer. Additionally, it is present in electrical and electronic equipment, specifically in hybrid capacitors and electrically stimulated smoking devices. Recorded exposure routes for this compound include oral, inhalation, and touch.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
1-(1H-Pyrrol-2-yl)1-ethanoneChEBI
1-(1H-Pyrrol-2-yl)ethan-1-oneChEBI
1-(1H-Pyrrol-2-yl)ethanoneChEBI
1-(1H-Pyrrole-2-yl)-ethanoneChEBI
1-(2-Pyrrolyl)-1-ethanoneChEBI
2-Acetyl-1H-pyrroleChEBI
2-Pyrrolyl methyl ketoneChEBI
2-PyrrolylethanoneChEBI
Methyl pyrrol-2-yl ketoneChEBI
Pyrrole-alpha-methyl ketoneChEBI
Pyrrole-a-methyl ketoneGenerator
Pyrrole-α-methyl ketoneGenerator
1-(1H-Pyrrol-2-yl)-ethanoneHMDB
1-(1H-Pyrrol-2-yl)ethanone (acetylpyrrole)HMDB
1-(1H-Pyrrol-2-yl)ethanone, 9ciHMDB
1H-Pyrrole, 2-acetylHMDB
2-AcetopyrroleHMDB
2-Acetyl pyrroleHMDB
2-Acetyl-1H-indoleHMDB
FEMA 3202HMDB
Ketone, methyl pyrrol-2-ylHMDB
Methyl 2-pyrrolyl ketoneHMDB
Methyl 2-pyrryl ketoneHMDB
PseudoacetylpyrroleHMDB
Pyrrole, 2-acetylHMDB
Pyrrole-b-methyl ketoneHMDB
PYRRYL-alpha-methyl ketoneHMDB
Chemical FormulaC6H7NO
Average Molecular Mass109.126 g/mol
Monoisotopic Mass109.053 g/mol
CAS Registry Number1072-83-9
IUPAC Name1-(1H-pyrrol-2-yl)ethan-1-one
Traditional Name2-acetylpyrrole
SMILESCC(=O)C1=CC=CN1
InChI IdentifierInChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3
InChI KeyIGJQUJNPMOYEJY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl alkyl ketones
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • Substituted pyrrole
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
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 Properties
PropertyValueSource
Water Solubility274 g/LALOGPS
logP0.82ALOGPS
logP0.53ChemAxon
logS0.4ALOGPS
pKa (Strongest Acidic)14.06ChemAxon
pKa (Strongest Basic)-7.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.86 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity31.1 m³·mol⁻¹ChemAxon
Polarizability11.32 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0006-9100000000-5526118d81a9a57eb1c2Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-4900000000-9124195e1b92e4e48053Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01ox-9400000000-80e751bf81f32b9f0fb1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014l-9000000000-20386c3094da46e7881aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-1900000000-ff90800e24b3f96db964Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-3900000000-d19af8bc2956171cdf6dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00kf-9000000000-fd50b54e24b4ad84badbNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-066r-9800000000-524b0a3f276bbaac736eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-9000000000-3f070060c5785123e18cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00kf-9000000000-a37fac17d45f4a9e4258Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-2900000000-bfdf62c9a06dc1f0fe81Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9100000000-e0e7baa1e1a9403fc5adNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-f8a1403a55e3db5dc786Not AvailableView Spectrum
MSMS Spectrumsplash10-052f-9200000000-2bc5864091cc4cf9f404Not AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
717.0 Log mg/kg [400:1300]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
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementPubChem
CEDs000494Food contact materials?Food contact materials refer to substances and products that are intended to come into contact with food during processing, packaging, or preparation.Food, food processing & cookwareNot Available
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
CEDs000518Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.Electrical & Electronic EquipmentPubChem
CEDs000519Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.Electrical & Electronic EquipmentPubChem
CEDs000524Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.Electrical & Electronic EquipmentPubChem
CEDs000544Fermentation Processes For Beer?Fermentation processes for beer involve the conversion of sugars into alcohol and carbon dioxide by yeast.Food, food processing & cookwarePubChem
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
CEDs000547Preparation Of Malt?Malt preparation involves the germination and drying of cereal grains, primarily barley, to produce malt for brewing and food products.Food, food processing & cookwarePubChem
CEDs000549Preparation Of Wine Or Sparkling Wine?The preparation of wine or sparkling wine involves various stages, including fermentation, aging, and bottling, which can introduce potential sources of synthetic chemical contamination.Food, food processing & cookwarePubChem
CEDs000550Preparation Of Wort?The preparation of wort involves the extraction of sugars from malted grains, a crucial step in the brewing process.Food, food processing & cookwarePubChem
CEDs000556Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.Household cleaning & consumer productsPubChem
CEDs000559Non Electric Simulated Smoking Devices?Non-electric simulated smoking devices, often designed to mimic the experience of smoking without combustion, can be sources of synthetic chemical contamination due to the materials and chemicals used in their construction and operation.Household cleaning & consumer productsPubChem
CEDs000560Other Smoking Requisites?Other smoking requisites, including items such as lighters, matches, and rolling papers, can introduce synthetic chemical contamination through various components and additives.Household cleaning & consumer productsPubChem
CEDs000561Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.Household cleaning & consumer productsPubChem
CEDs000562Pipe Accessories?Pipe accessories, such as fittings, connectors, and seals, are components used in plumbing systems to facilitate the flow of liquids and gases.Household cleaning & consumer productsPubChem
CEDs000563Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.Household cleaning & consumer productsPubChem
CEDs000567Tobacco Product Cases?Tobacco product cases can serve as a source of synthetic chemical contamination due to the presence of various additives and chemicals used in tobacco processing and product manufacturing.Household cleaning & consumer productsPubChem
CEDs000568Tobacco Product Moisture Control?Tobacco product moisture control involves the use of synthetic chemicals to manage the humidity levels in tobacco products, aiming to preserve flavor and extend shelf life.Household cleaning & consumer productsPubChem
CEDs000569Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.Household cleaning & consumer productsPubChem
CEDs000578Making Cigars?The process of making cigars involves several steps, including the cultivation of tobacco, fermentation, and the application of various additives to enhance flavor and preservation.Industrial manufacturing & chemical processingPubChem
CEDs000580Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.Industrial manufacturing & chemical processingPubChem
CEDs000604Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.Agriculture & land managementPubChem
CEDs000605Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.Agriculture & land managementPubChem
CEDs000606Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.Agriculture & land managementPubChem
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000614Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.Personal care & cosmeticsPubChem
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsPubChem
CEDs000678Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.Agriculture & land managementPubChem
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
CEDs000735Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.Defense & military infrastructurePubChem
CEDs000738Cooling Circuit Water?Cooling circuit water is utilized in various industrial processes to absorb and dissipate heat generated during operations.Industrial manufacturing & chemical processingPubChem
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
CEDs02255WaterAquatic systems & sedimentsPMC10745519
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureProline racemaseQ9L4Q3Clostridium sticklandiiPredicted (SEA)
Prediction Confidence Score
0.357
Applicability Domain
0.357
Statistical Significance
2.00e-05
Supporting Reference Compounds
1
E-value
0.155698
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)
Prediction Confidence Score
0.309
Applicability Domain
0.41
Statistical Significance
0.1353
Supporting Reference Compounds
1538
E-value
1053.14
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)
Prediction Confidence Score
0.291
Applicability Domain
0.41
Statistical Significance
0.092
Supporting Reference Compounds
825
E-value
716.446
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)
Prediction Confidence Score
0.289
Applicability Domain
0.41
Statistical Significance
0.1796
Supporting Reference Compounds
1245
E-value
1397.94
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)
Prediction Confidence Score
0.288
Applicability Domain
0.41
Statistical Significance
0.1029
Supporting Reference Compounds
793
E-value
801.302
Aryl hydrocarbon receptor structureClick to view 3D structureAryl hydrocarbon receptorP35869HumansPredicted (SEA)
Prediction Confidence Score
0.283
Applicability Domain
0.41
Statistical Significance
0.0019
Supporting Reference Compounds
42
E-value
14.5578
3-phosphoinositide-dependent protein kinase 1 structureClick to view 3D structure3-phosphoinositide-dependent protein kinase 1O15530HumansPredicted (SEA)
Prediction Confidence Score
0.282
Applicability Domain
0.362
Statistical Significance
0.1143
Supporting Reference Compounds
591
E-value
889.583
Cytochrome P450 1B1 structureClick to view 3D structureCytochrome P450 1B1Q16678HumansPredicted (SEA)
Prediction Confidence Score
0.279
Applicability Domain
0.41
Statistical Significance
0.0124
Supporting Reference Compounds
88
E-value
96.4552
Click to view 3D structureComplement factor DP32038Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.278
Applicability Domain
0.278 Low confidence
Statistical Significance
8.30e-04
Supporting Reference Compounds
1
E-value
6.46149
Cytochrome P450 1A1 structureClick to view 3D structureCytochrome P450 1A1P04798HumansPredicted (SEA)
Prediction Confidence Score
0.266
Applicability Domain
0.41
Statistical Significance
0.0139
Supporting Reference Compounds
77
E-value
108.055
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)
Prediction Confidence Score
0.261
Applicability Domain
0.302
Statistical Significance
0.3224
Supporting Reference Compounds
1301
E-value
2509.86
RAC-alpha serine/threonine-protein kinase structureClick to view 3D structureRAC-alpha serine/threonine-protein kinaseP31749HumansPredicted (SEA)
Prediction Confidence Score
0.256
Applicability Domain
0.362
Statistical Significance
0.2732
Supporting Reference Compounds
797
E-value
2127.15
Tyrosine-protein kinase JAK3 structureClick to view 3D structureTyrosine-protein kinase JAK3P52333HumansPredicted (SEA)
Prediction Confidence Score
0.255
Applicability Domain
0.302
Statistical Significance
0.3277
Supporting Reference Compounds
961
E-value
2550.89
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)
Prediction Confidence Score
0.254
Applicability Domain
0.405
Statistical Significance
0.4155
Supporting Reference Compounds
1130
E-value
3234.95
Platelet-derived growth factor receptor beta structureClick to view 3D structurePlatelet-derived growth factor receptor betaP09619HumansPredicted (SEA)
Prediction Confidence Score
0.253
Applicability Domain
0.302
Statistical Significance
0.253
Supporting Reference Compounds
597
E-value
1969.51
Vascular endothelial growth factor receptor 2 structureClick to view 3D structureVascular endothelial growth factor receptor 2P35968HumansPredicted (SEA)
Prediction Confidence Score
0.253
Applicability Domain
0.302
Statistical Significance
0.4207
Supporting Reference Compounds
1660
E-value
3275.27
Platelet-derived growth factor receptor alpha structureClick to view 3D structurePlatelet-derived growth factor receptor alphaP16234HumansPredicted (SEA)
Prediction Confidence Score
0.25
Applicability Domain
0.302
Statistical Significance
0.2572
Supporting Reference Compounds
519
E-value
2002.44
Dual specificity protein kinase CLK4 structureClick to view 3D structureDual specificity protein kinase CLK4Q9HAZ1HumansPredicted (SEA)
Prediction Confidence Score
0.247
Applicability Domain
0.302
Statistical Significance
0.3423
Supporting Reference Compounds
742
E-value
2664.62
Receptor-type tyrosine-protein kinase FLT3 structureClick to view 3D structureReceptor-type tyrosine-protein kinase FLT3P36888HumansPredicted (SEA)
Prediction Confidence Score
0.244
Applicability Domain
0.302
Statistical Significance
0.4601
Supporting Reference Compounds
1274
E-value
3581.61
RAC-beta serine/threonine-protein kinase structureClick to view 3D structureRAC-beta serine/threonine-protein kinaseP31751HumansPredicted (SEA)
Prediction Confidence Score
0.244
Applicability Domain
0.362
Statistical Significance
0.3228
Supporting Reference Compounds
631
E-value
2513.13
Nicotinate phosphoribosyltransferase structureClick to view 3D structureNicotinate phosphoribosyltransferaseQ6XQN6HumansPredicted (SEA)
Prediction Confidence Score
0.237
Applicability Domain
0.294 Low confidence
Statistical Significance
0.006
Supporting Reference Compounds
12
E-value
46.476
Fibroblast growth factor receptor 1 structureClick to view 3D structureFibroblast growth factor receptor 1P11362HumansPredicted (SEA)
Prediction Confidence Score
0.237
Applicability Domain
0.302
Statistical Significance
0.4906
Supporting Reference Compounds
1010
E-value
3819.13
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.235
Applicability Domain
0.263 Low confidence
Statistical Significance
0.1856
Supporting Reference Compounds
332
E-value
1444.73
Click to view 3D structureAdvanced glycosylation end product-specific receptorQ63495Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.235
Applicability Domain
0.235 Low confidence
Statistical Significance
0.0038
Supporting Reference Compounds
1
E-value
29.8163
Vascular endothelial growth factor receptor 1 structureClick to view 3D structureVascular endothelial growth factor receptor 1P17948HumansPredicted (SEA)
Prediction Confidence Score
0.234
Applicability Domain
0.302
Statistical Significance
0.4483
Supporting Reference Compounds
711
E-value
3490.29
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0035882
FooDB IDFDB004573
Phenol Explorer IDNot Available
KNApSAcK IDC00029449
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID13459
ChEBI ID59981
PubChem Compound ID14079
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available