Imazethapyr (CED0009523)

Record Information
Version1.0
Creation Date2016-05-19 04:45:55 UTC
Update Date2026-08-19 11:14:14 UTC
Accession NumberCHEM015203
Identification
Common NameImazethapyr
ClassSmall Molecule
Description
Imazethapyr is an organic compound with the formula C15H19N3O3 and an average molecular weight of 289.33 g/mol. Imazethapyr belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. In industrial contexts, the substance serves as a biocide and is also identified as a degradant or impurity. It has been identified in 40 recorded sources across various sectors. Within electrical and electronic equipment, it is found in antennas, amplifiers, adjustable resistors, coils, and auxiliary devices, among 16 other items. In building and construction, it is associated with floors, ceilings, roofs, fencing, and ladders, as well as three additional sources. The compound is also released from household cleaning and consumer products, including soap dispensers, bleaching agents, and cigar cigarettes, as well as household items such as credit card holders. Furthermore, it is found in food, food processing, and cookware related to the preparation of malt, the preparation of wine or sparkling wine, the processing of fish, the preparation of wort, and fermentation processes for beer, along with two other sources.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
5-Ethyl-2-[5-methyl-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylateGenerator
ImazethapyrMeSH
Imazethapyr, amonium saltMeSH
Imazethapyr-ammoniumMeSH
Chemical FormulaC15H19N3O3
Average Molecular Mass289.335 g/mol
Monoisotopic Mass289.143 g/mol
CAS Registry Number81335-77-5
IUPAC Name5-ethyl-2-[5-methyl-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid
Traditional Name5-ethyl-2-(4-isopropyl-4-methyl-5-oxo-3H-imidazol-2-yl)pyridine-3-carboxylic acid
SMILESCCC1=CC(C(O)=O)=C(N=C1)C1=NC(=O)C(C)(N1)C(C)C
InChI IdentifierInChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)
InChI KeyXVOKUMIPKHGGTN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
  • Pyridine carboxylic acid
  • Pyridine carboxylic acid or derivatives
  • Imidazolyl carboxylic acid derivative
  • Imidazolinone
  • Pyridine
  • 2-imidazoline
  • Heteroaromatic compound
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid amidine
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Amidine
  • Carboximidamide
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen 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 Solubility0.2 g/LALOGPS
logP1.76ALOGPS
logP1.95ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)3.67ChemAxon
pKa (Strongest Basic)1.71ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area91.65 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity77.47 m³·mol⁻¹ChemAxon
Polarizability30.76 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-006x-4090000000-10c0ed9029cfa589d63dNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0290000000-fda037d43043a8607e10Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0090000000-f29087803c2f7b5c66b5Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0f79-0960000000-0b78f3e2b6c1b35dcaa0Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00kr-0920000000-172a4a454553d56f9164Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0l91-3900000000-b484ca75f377276cd6f6Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-003b-4490000000-b086972a95d7785fb378Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0090000000-75476f1791928824e086Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0090000000-3dd9c3cb8edc49af716dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00or-7940000000-64c34c9fb268fdcedaa3Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-003b-4490000000-98250bb1c014f812501bNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0090000000-2e15c0a304a266109586Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udl-0090000000-560bf5aaeb2c41a8a59eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0l91-3900000000-644eb1313a7ba0d95a52Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-05r9-4900000000-6273c1dfb3809de77413Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0090000000-97d5c663850bb3f3a70bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0f7n-0190000000-21f914022301ead98c84Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0g5i-9300000000-2102fe86768144ae21e5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000f-0090000000-849f519e47d140301533Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0290000000-eb9e9cb99e7a91bc010dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0zgi-6930000000-b0c5db5892835dbb564dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0190000000-a1ef7543f6125e9bbd5bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0kdu-0970000000-4c15346095ef364c8523Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00xu-4930000000-ffc3b9e9af2407512d41Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-006x-0090000000-d01d34c028f13f1f2de8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-3690000000-84a2fae879aa600374a5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-3900000000-169ee3d799207981ea00Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
6472.0Log mg/kg[3600:12000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
10InsecticidesAgriculture & land managementNot Available
233BrushesPersonal care & cosmeticsNot Available
495CeilingsBuilding & ConstructionNot Available
496FencingBuilding & ConstructionNot Available
497FloorsBuilding & ConstructionNot Available
498LaddersBuilding & ConstructionNot Available
499RoofsBuilding & ConstructionNot Available
501Sunshades Awnings Or Outside ScreensBuilding & ConstructionNot Available
502Sunshades Awnings Or Outside ScreensBuilding & ConstructionNot Available
503Tents Or CanopiesBuilding & ConstructionNot Available
504Adjustable ResistorsElectrical & Electronic EquipmentNot Available
505AmplifiersElectrical & Electronic EquipmentNot Available
506AntennasElectrical & Electronic EquipmentNot Available
507Auxiliary DevicesElectrical & Electronic EquipmentNot Available
508CoilsElectrical & Electronic EquipmentNot Available
509Colour Television SystemsElectrical & Electronic EquipmentNot Available
510Communication Cables Or ConductorsElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
513Cores Yokes Or ArmaturesElectrical & Electronic EquipmentNot Available
514Discharge LampsElectrical & Electronic EquipmentNot Available
516Electric Hearing AidsElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
520Emergency Protective DevicesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
525Line Transmission SystemsElectrical & Electronic EquipmentNot Available
527MagnetsElectrical & Electronic EquipmentNot Available
530Radio Transmission SystemsElectrical & Electronic EquipmentNot Available
531RelaysElectrical & Electronic EquipmentNot Available
534Still Video CamerasElectrical & Electronic EquipmentNot Available
536Superconductive Or Hyperconductive Conductors Cables Or Transmission LinesElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
538Thin Magnetic FilmsElectrical & Electronic EquipmentNot Available
539Video GamesElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
545Food PreservationFood, food processing & cookwareNot Available
547Preparation Of MaltFood, food processing & cookwareNot Available
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
550Preparation Of WortFood, food processing & cookwareNot Available
551Processing FishFood, food processing & cookwareNot Available
552Processing MeatsFood, food processing & cookwareNot Available
553Treatment Of HopsFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
564Soap DispensersHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
572Credit Card HoldersHousehold itemsNot Available
579Manufacture Of Iron Or SteelIndustrial manufacturing & chemical processingNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
583Anchoring EquipmentMarine, shipping & aquacultureNot Available
586Fishing BoatsMarine, shipping & aquacultureNot Available
587Gun Or Missile LaunchersMarine, shipping & aquacultureNot Available
589Life BuoysMarine, shipping & aquacultureNot Available
591LifeboatsMarine, shipping & aquacultureNot Available
592Marine Propulsion Or SteeringMarine, shipping & aquacultureNot Available
596AcaricidesAgriculture & land managementNot Available
597ChemosterilantsAgriculture & land managementNot Available
598Fertiliser DistributorsAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
602MolluscicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
604Pest AttractantsAgriculture & land managementNot Available
605Pest RepellantsAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
607Rodenticides(1)Agriculture & land managementNot Available
608RodenticidesAgriculture & land managementNot Available
609AftershavePersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
620Card GamesRecreation & sports surfacesNot Available
621Chutes And SlidesRecreation & sports surfacesNot Available
622Game AccessoriesRecreation & sports surfacesNot Available
624Merry Go RoundsRecreation & sports surfacesNot Available
625Racing SportsRecreation & sports surfacesNot Available
627Roulette GamesRecreation & sports surfacesNot Available
630ToysRecreation & sports surfacesNot Available
634BucklesTextiles, leather & furnishingsNot Available
640Embroidering And TuftingTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
647Multicolour DyeingTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
651Purses Money Bags WalletsTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
655Slide FastenersTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
658Touch FastenersTextiles, leather & furnishingsNot Available
661UmbrellasTextiles, leather & furnishingsNot Available
666Flame TrapsFire suppression systems & agentsNot Available
671Airplanes And HelicoptersAviation & AerospaceNot Available
672Light Than Air AircraftAviation & AerospaceNot Available
673Unmanned Aerial VehiclesAviation & AerospaceNot Available
678Nitrogenous FertilisersAgriculture & land managementNot Available
679Phosphatic FertilisersAgriculture & land managementNot Available
680SaddlesAgriculture & land managementNot Available
684CementsBuilding & ConstructionNot Available
685CeramicsBuilding & ConstructionNot Available
688Glass CoatingsBuilding & ConstructionNot Available
691Non Oxide GlassBuilding & ConstructionNot Available
692Silica Free Oxide GlassBuilding & ConstructionNot Available
693Silica GlassBuilding & ConstructionNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureAcetolactate synthaseJ7HAW4Raphanus raphanistrumPredicted (SEA)0.778492
HTH-type transcriptional regulator MgrA structureClick to view 3D structureHTH-type transcriptional regulator MgrAP0C1S0Staphylococcus aureusPredicted (SEA)24.6004
Click to view 3D structureTerminal nucleotidyltransferase 4BQ8NDF8HumansPredicted (SEA)9.03051
Click to view 3D structureTerminal nucleotidyltransferase 4AQ5XG87HumansPredicted (SEA)9.03051
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)2214.03
p-hydroxybenzoate hydroxylase structureClick to view 3D structurep-hydroxybenzoate hydroxylaseP00438Pseudomonas fluorescensPredicted (SEA)303.69
Mitogen-activated protein kinase 1 structureClick to view 3D structureMitogen-activated protein kinase 1P28482HumansPredicted (SEA)5513.05
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)3612.59
Aspartyl/asparaginyl beta-hydroxylase structureClick to view 3D structureAspartyl/asparaginyl beta-hydroxylaseQ12797HumansPredicted (SEA)258.537
Click to view 3D structureG protein-coupled receptor kinase 5Q8VEB1Mus musculusPredicted (SEA)34.098
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)7153.56
Retinoic acid receptor alpha structureClick to view 3D structureRetinoic acid receptor alphaP10276HumansPredicted (SEA)742.682
Protein RecA structureClick to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)3419.68
Lysine-specific demethylase 4E structureClick to view 3D structureLysine-specific demethylase 4EB2RXH2HumansPredicted (SEA)783.241
Cyclin-dependent kinase 2 structureClick to view 3D structureCyclin-dependent kinase 2P24941HumansPredicted (SEA)6226.85
Mitochondrial pyruvate carrier 2 structureClick to view 3D structureMitochondrial pyruvate carrier 2O95563HumansPredicted (SEA)128.218
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)4134.18
Cyclin-dependent kinase 5 structureClick to view 3D structureCyclin-dependent kinase 5Q00535HumansPredicted (SEA)5995.95
Retinoic acid receptor beta structureClick to view 3D structureRetinoic acid receptor betaP10826HumansPredicted (SEA)578.498
Click to view 3D structureDickkopf-related protein 1O54908Mus musculusPredicted (SEA)29.5827
Dual specificity protein kinase CLK4 structureClick to view 3D structureDual specificity protein kinase CLK4Q9HAZ1HumansPredicted (SEA)5971.04
Dual specificity protein kinase CLK2 structureClick to view 3D structureDual specificity protein kinase CLK2P49760HumansPredicted (SEA)6030.04
Interleukin-1 receptor-associated kinase 4 structureClick to view 3D structureInterleukin-1 receptor-associated kinase 4Q9NWZ3HumansPredicted (SEA)5892.87
Glycogen synthase kinase-3 alpha structureClick to view 3D structureGlycogen synthase kinase-3 alphaP49840HumansPredicted (SEA)6176.71
Rho-associated protein kinase 1 structureClick to view 3D structureRho-associated protein kinase 1Q13464HumansPredicted (SEA)6237.12
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID54740
Kegg Compound IDC18865
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References