2,5-Cyclohexadien-1-one, 4-[(4-hydroxyphenyl)imino]- (CED0004004)

Record Information
Version1.0
Creation Date2026-04-04 02:18:12 UTC
Update Date2026-08-18 22:12:33 UTC
Accession NumberCHEM070656
Identification
Common Name2,5-Cyclohexadien-1-one, 4-[(4-hydroxyphenyl)imino]-
ClassSmall Molecule
Description
2,5-Cyclohexadien-1-one, 4-[(4-hydroxyphenyl)imino]- is an organic nitrogen compound with the chemical formula C12H9N1O2 and an average molecular weight of 199.21 g/mol. 2,5-Cyclohexadien-1-one, 4-[(4-hydroxyphenyl)imino]- belongs to the quinonimines, a subclass of organonitrogen compounds within the organic compounds. This compound is found in or released from 16 recorded sources across several categories. Within electrical and electronic equipment, it is associated with amplifiers, electrodes, discharge lamps, electrically stimulated smoking devices, and conductors or conductive bodies characterised by the conductive materials, among two other sources. In the context of food, food processing and cookware, it is linked to the preparation of vinegar, the preparation of wine or sparkling wine, fermentation processes for beer, food preservation, and the processing of meats. Additionally, it is found in household cleaning and consumer products, specifically within soap detergents, bleaching agents, tobacco smoke filters, and perfumes within detergents and soaps.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC12H9N1O2
Average Molecular Mass199.209 g/mol
Monoisotopic Mass199.063 g/mol
CAS Registry Number500-85-6
IUPAC NameNot Available
Traditional NameNot Available
SMILESOC1=CC=C(C=C1)N=C1C=CC(=O)C=C1
InChI IdentifierInChI=1S/C12H9NO2/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10/h1-8,14H
InChI KeyRSAZYXZUJROYKR-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
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0002-2900000000-b9c7a61cafa09b936593Not 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 LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-0090000000-9b133ffd69fbc0c82dc9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-0090000000-9b133ffd69fbc0c82dc9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052g-1900000000-42f6cea9187345fd6e60Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-0900000000-57f642a9b1b9aed9bd5aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-006t-0900000000-52aa30b9b3abc5920446Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0900000000-e4e67f3367dac64b9929Not 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
1027.0Log mg/kg[580:1800]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
10InsecticidesAgriculture & land managementNot Available
233BrushesPersonal care & cosmeticsNot Available
505AmplifiersElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
514Discharge LampsElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
527MagnetsElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
545Food PreservationFood, food processing & cookwareNot Available
548Preparation Of VinegarFood, food processing & cookwareNot Available
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
552Processing MeatsFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
578Making CigarsIndustrial manufacturing & chemical processingNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
603NematocidesAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
609AftershavePersonal care & cosmeticsNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
613DepilatoriesPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
659Transfer PrintingTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)304.313
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)209.181
Carbonic anhydrase 3 structureClick to view 3D structureCarbonic anhydrase 3P07451HumansPredicted (SEA)49.7457
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)364.879
Click to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)175.861
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)242.189
Endolysin structureClick to view 3D structureEndolysinP00720Enterobacteria phage T4Predicted (SEA)13.1565
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)613.763
Succinate-semialdehyde dehydrogenase, mitochondrial structureClick to view 3D structureSuccinate-semialdehyde dehydrogenase, mitochondrialP51649HumansPredicted (SEA)4.98235
Estrogen receptor beta structureClick to view 3D structureEstrogen receptor betaQ92731HumansPredicted (SEA)301.199
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)300.576
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansPredicted (SEA)271.382
Click to view 3D structureSarcoplasmic/endoplasmic reticulum calcium ATPase 2P11507Rattus norvegicusPredicted (SEA)3.42537
Click to view 3D structureLuciferin 4-monooxygenaseP08659Photinus pyralisPredicted (SEA)411.822
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)3601.85
Tyrosinase structureClick to view 3D structureTyrosinaseP14679HumansPredicted (SEA)36.5113
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21397HumansPredicted (SEA)617.344
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)1276.26
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)483.288
Click to view 3D structureTyrosinaseO42713Agaricus bisporusPredicted (SEA)46.476
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)1066.61
Click to view 3D structureCarbonic anhydraseQ2PCB5Dicentrarchus labraxPredicted (SEA)10.2761
Click to view 3D structureLarge T antigenP03070Simian virus 40Predicted (SEA)102.216
Aldo-keto reductase family 1 member B1 structureClick to view 3D structureAldo-keto reductase family 1 member B1P15121HumansPredicted (SEA)216.265
Cytochrome P450 1B1 structureClick to view 3D structureCytochrome P450 1B1Q16678HumansPredicted (SEA)255.268
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available