[2,4-Dioxo-(2-propyn-1-yl)imidazolidin-3-yl]methyl(1R)-cis-chrysanthemate; [2,4-Dioxo-(2-propyn-1-yl)imidazolidin-3-yl]methyl(1R)-trans-chrysanthemate (CED0104233)

Record Information
Version1.0
Creation Date2016-06-03 10:59:32 UTC
Update Date2026-08-19 21:03:26 UTC
Accession NumberCHEM043508
Identification
Common Name[2,4-Dioxo-(2-propyn-1-yl)imidazolidin-3-yl]methyl(1R)-cis-chrysanthemate; [2,4-Dioxo-(2-propyn-1-yl)imidazolidin-3-yl]methyl(1R)-trans-chrysanthemate
ClassSmall Molecule
Description
[2,4-Dioxo-(2-propyn-1-yl)imidazolidin-3-yl]methyl(1R)-cis-chrysanthemate; [2,4-Dioxo-(2-propyn-1-yl)imidazolidin-3-yl]methyl(1R)-trans-chrysanthemate belongs to the imidazolidines, a subclass of azolidines within the organic compounds. This compound has the chemical formula C17H22N2O4 and an average molecular weight of 318.37 g/mol. It is classified as an organoheterocyclic compound. The substance is found in or released from three recorded sources. These include building and construction materials, specifically tents or canopies, as well as electrical and electronic equipment, such as magnets and discharge lamps.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC17H22N2O4
Average Molecular Mass318.373 g/mol
Monoisotopic Mass318.158 g/mol
CAS Registry Number72963-72-5
IUPAC Name[2,5-dioxo-3-(prop-2-yn-1-yl)imidazolidin-1-yl]methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate
Traditional Namepralle
SMILESCC(C)=CC1C(C(=O)OCN2C(=O)CN(CC#C)C2=O)C1(C)C
InChI IdentifierInChI=1S/C17H22N2O4/c1-6-7-18-9-13(20)19(16(18)22)10-23-15(21)14-12(8-11(2)3)17(14,4)5/h1,8,12,14H,7,9-10H2,2-5H3
InChI KeyVPRAQYXPZIFIOH-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 Properties
PropertyValueSource
Water Solubility0.053 g/LALOGPS
logP1.38ALOGPS
logP1.51ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)12.95ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area66.92 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity84.25 m³·mol⁻¹ChemAxon
Polarizability33.15 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-2900000000-13e79b8b587e6e463c2aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-9200000000-82d4dc85a34ca61ba36cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00kr-9000000000-92e3c3e81ef68558af5bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0913000000-ca7e5715684452666c57Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014j-9602000000-960e7882737f4e70b8f0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udl-9000000000-fba223363a95a7e87f22Not 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
1002.0Log mg/kg[560:1800]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
503Tents Or CanopiesBuilding & ConstructionNot Available
514Discharge LampsElectrical & Electronic EquipmentNot Available
527MagnetsElectrical & Electronic EquipmentNot Available
597ChemosterilantsAgriculture & land managementNot Available
598Fertiliser DistributorsAgriculture & land managementNot Available
602MolluscicidesAgriculture & land managementNot Available
604Pest AttractantsAgriculture & land managementNot Available
607Rodenticides(1)Agriculture & land managementNot Available
608RodenticidesAgriculture & land managementNot Available
634BucklesTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureBeta-lactamase OXA-2P0A1V9Escherichia coliPredicted (SEA)1.24559
Click to view 3D structureBeta-lactamase pse-1Q2V0Y6Escherichia coliPredicted (SEA)1.24559
Beta-lactamase structureClick to view 3D structureBeta-lactamaseP00807Staphylococcus aureusPredicted (SEA)4.43741
Beta-lactamase structureClick to view 3D structureBeta-lactamaseP05364Enterobacter cloacaePredicted (SEA)9.6533
Click to view 3D structure17-beta-hydroxysteroid-dehydrogenaseO93874Cochliobolus lunatusPredicted (SEA)187.227
Click to view 3D structureProtein disulfide-isomeraseP05307Bos taurusPredicted (SEA)125.882
Beta-lactamase structureClick to view 3D structureBeta-lactamaseP00808Bacillus licheniformisPredicted (SEA)2.41333
Click to view 3D structurePenicillin-binding protein 2Q53729Staphylococcus aureusPredicted (SEA)1.71268
Click to view 3D structureBeta-lactamase SHV-1P0AD63Escherichia coliPredicted (SEA)6.77288
Beta-lactamase structureClick to view 3D structureBeta-lactamaseP00811Escherichia coli (strain K12)Predicted (SEA)352.813
Click to view 3D structureExtended-spectrum beta-lactamase PER-6D5HSX5Aeromonas allosaccharophilaPredicted (SEA)7.70707
Click to view 3D structureADC-14 proteinQ0VTR6Acinetobacter genomosp. 3Predicted (SEA)7.70707
Click to view 3D structureBeta-lactamase SHV-11Q7X575Escherichia coliPredicted (SEA)7.70707
Click to view 3D structureADC-16 proteinQ0VTR8Acinetobacter genomosp. 3Predicted (SEA)7.70707
Beta-lactamase structureClick to view 3D structureBeta-lactamaseP05193Citrobacter freundiiPredicted (SEA)2.02408
Beta-lactamase TEM structureClick to view 3D structureBeta-lactamase TEMP62593Escherichia coliPredicted (SEA)18.061
Beta-lactamase TEM structureClick to view 3D structureBeta-lactamase TEMP62593Escherichia coliPredicted (SEA)69.6751
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)6982.45
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansPredicted (SEA)6557.71
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)7091.75
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)6371.26
Click to view 3D structureBeta-lactamaseP24735Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)Predicted (SEA)78.472
Muscarinic acetylcholine receptor M5 structureClick to view 3D structureMuscarinic acetylcholine receptor M5P08912HumansPredicted (SEA)6864.59
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)7082.02
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)7690.02
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available