Ethanone, 1-(3-hydroxyphenyl)-2-[methyl(phenylmethyl)amino]-, hydrochloride (CED0132044)

Record Information
Version1.0
Creation Date2026-04-05 16:20:30 UTC
Update Date2026-05-20 18:29:10 UTC
SynCED IDCED0132044
Secondary Accession Numbers
  • CHEM104565
Identification
Common NameEthanone, 1-(3-hydroxyphenyl)-2-[methyl(phenylmethyl)amino]-, hydrochloride
ClassSmall Molecule
Description
Ethanone, 1-(3-hydroxyphenyl)-2-[methyl(phenylmethyl)amino]-, hydrochloride is an organic compound with the formula $\text{C}_{16}\text{H}_{17}\text{NO}_2$ and an average molecular weight of 291.78 g/mol. Ethanone, 1-(3-hydroxyphenyl)-2-[methyl(phenylmethyl)amino]-, hydrochloride belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. The compound has been identified in or released from 19 recorded sources. These include various types of drinking water and water supplies, such as bottled water, tap water, desalinated water, and drinking water. It is also present in aquatic systems and sediments, including freshwater, seawater, groundwater, and surface water. Within wastewater, sanitation, and biosolids, the compound is found in unspecified wastewater, wastewater treatment effluent, mine wastewater, and industrial wastewater. Additionally, it has been detected in appliances, HVAC, and refrigerants, specifically in water heaters and water coolers. In the marine, shipping, and aquaculture sectors, it is found in bilge water and ballast water, while agriculture and land management sources include irrigation water. Two further sectors have also been recorded. Human exposure to this compound can occur through oral, inhalation, and touch routes.
Contaminant Type
  • PMT
Chemical Structure
SynonymsNot Available
Chemical FormulaC16H17NO2
Average Molecular Mass291.780 g/mol
Monoisotopic Mass255.126 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESCl.CN(CC(=O)C1=CC(O)=CC=C1)CC1=CC=CC=C1
InChI IdentifierInChI=1S/C16H17NO2/c1-17(11-13-6-3-2-4-7-13)12-16(19)14-8-5-9-15(18)10-14/h2-10,18H,11-12H2,1H3/q+1
InChI KeyXZXKMYOWHGSGAD-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 ValuesNot 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
CEDs000003Irrigation water?Irrigation water can serve as a vector for synthetic chemical contamination due to its potential exposure to agricultural inputs such as fertilizers, pesticides, and herbicides.Agriculture & land managementNot Available
CEDs000027Water Coolers?Water coolers can be a source of synthetic chemical contamination due to various materials used in their construction and operation.Appliances, HVAC & refrigerantsNot Available
CEDs000043Water heaters?Water heaters can be a source of synthetic chemical contamination primarily through the materials and coatings used in their construction.Appliances, HVAC & refrigerantsNot Available
CEDs000050Groundwater?Groundwater serves as a vital resource for drinking water and agricultural irrigation but is increasingly susceptible to contamination from synthetic chemicals.Aquatic systems & sedimentsNot Available
CEDs000051Surface water?Surface water can serve as a significant vector for the introduction of synthetic chemical contaminants into aquatic ecosystems.Aquatic systems & sedimentsNot Available
CEDs000052Seawater?Seawater can serve as a significant reservoir for synthetic chemical contamination due to various industrial activities, including shipping, oil drilling, and coastal manufacturing.Aquatic systems & sedimentsNot Available
CEDs000053Freshwater?Freshwater bodies, including rivers, lakes, and reservoirs, can serve as significant sources of synthetic chemical contamination due to various anthropogenic activities.Aquatic systems & sedimentsNot Available
CEDs000070Stormwater runoff?Stormwater runoff refers to the flow of rainwater or melted snow that does not soak into the ground and instead collects pollutants as it travels over impervious surfaces such as roads and parking lots.Automotive & urban infrastructureNot Available
CEDs000088Waterproofing sprays?Waterproofing sprays are synthetic chemical formulations designed to create a protective barrier against moisture on various surfaces, including fabrics, wood, and masonry.Building & ConstructionNot Available
CEDs000115Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.Drinking water & water supplyNot Available
CEDs000116Tap water?Tap water can be a potential source of synthetic chemical contamination due to various industrial processes and agricultural runoff.Drinking water & water supplyNot Available
CEDs000117Bottled water?Bottled water, while perceived as a safe and convenient alternative to tap water, can be a source of synthetic chemical contamination.Drinking water & water supplyNot Available
CEDs000118Desalinated water?Desalinated water, produced through processes such as reverse osmosis or distillation, is increasingly utilized to meet freshwater demands in various regions.Drinking water & water supplyNot Available
CEDs000181Ballast water?Ballast water, taken on by ships to maintain stability and balance, often contains a diverse array of microorganisms, including bacteria, viruses, and plankton.Marine, shipping & aquacultureNot Available
CEDs000182Bilge water?Bilge water is a byproduct generated from the accumulation of water in the lowest part of a ship's hull, which may include a mixture of seawater, oil, fuel residues, and various contaminants.Marine, shipping & aquacultureNot Available
CEDs000468Industrial wastewater?Industrial wastewater is a byproduct generated during various manufacturing and processing activities, which often contains a complex mixture of organic and inorganic synthetic chemicals.Wastewater, sanitation & biosolidsNot Available
CEDs000470Wastewater treatment effluent?Wastewater treatment effluent is the liquid byproduct discharged from the treatment processes designed to remove contaminants from wastewater.Wastewater, sanitation & biosolidsNot Available
CEDs000475Mine wastewater?Mine wastewater refers to the liquid waste generated during the extraction and processing of minerals.Wastewater, sanitation & biosolidsNot Available
CEDs000477Wastewater, unspecified?Wastewater refers to water that has been adversely affected in quality by anthropogenic influence, typically through domestic, industrial, or agricultural activities.Wastewater, sanitation & biosolidsNot Available
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 structureProtein-glutamine gamma-glutamyltransferaseQ7M0F8Cavia porcellusPredicted (SEA)
Prediction Confidence Score
0.396
Applicability Domain
0.396
Statistical Significance
8.00e-05
Supporting Reference Compounds
2
E-value
0.622794
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)
Prediction Confidence Score
0.35
Applicability Domain
0.375
Statistical Significance
0.0324
Supporting Reference Compounds
532
E-value
252.309
Delta-type opioid receptor structureClick to view 3D structureDelta-type opioid receptorP41143HumansPredicted (SEA)
Prediction Confidence Score
0.35
Applicability Domain
0.375
Statistical Significance
0.0344
Supporting Reference Compounds
427
E-value
268.191
Click to view 3D structureAmine oxidase [flavin-containing] BP19643Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.339
Applicability Domain
0.372
Statistical Significance
0.0031
Supporting Reference Compounds
77
E-value
24.3668
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)
Prediction Confidence Score
0.339
Applicability Domain
0.372
Statistical Significance
0.0161
Supporting Reference Compounds
315
E-value
125.337
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)
Prediction Confidence Score
0.333
Applicability Domain
0.375
Statistical Significance
0.0441
Supporting Reference Compounds
527
E-value
343.626
Click to view 3D structureAcetylcholinesteraseO42275Electrophorus electricusPredicted (SEA)
Prediction Confidence Score
0.33
Applicability Domain
0.333
Statistical Significance
0.0136
Supporting Reference Compounds
206
E-value
106.108
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)
Prediction Confidence Score
0.328
Applicability Domain
0.333
Statistical Significance
0.0225
Supporting Reference Compounds
406
E-value
175.55
p-hydroxybenzoate hydroxylase structureClick to view 3D structurep-hydroxybenzoate hydroxylaseP00438Pseudomonas fluorescensPredicted (SEA)
Prediction Confidence Score
0.327
Applicability Domain
0.327
Statistical Significance
0.0017
Supporting Reference Compounds
1
E-value
13.4679
D(3) dopamine receptor structureClick to view 3D structureD(3) dopamine receptorP35462HumansPredicted (SEA)
Prediction Confidence Score
0.326
Applicability Domain
0.375
Statistical Significance
0.0425
Supporting Reference Compounds
861
E-value
330.859
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)
Prediction Confidence Score
0.326
Applicability Domain
0.375
Statistical Significance
0.0551
Supporting Reference Compounds
1103
E-value
429.183
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)
Prediction Confidence Score
0.323
Applicability Domain
0.372
Statistical Significance
0.0412
Supporting Reference Compounds
562
E-value
320.972
Click to view 3D structureCholinesteraseP81908Equus caballusPredicted (SEA)
Prediction Confidence Score
0.321
Applicability Domain
0.333
Statistical Significance
0.0166
Supporting Reference Compounds
201
E-value
129.463
Click to view 3D structureHeat shock factor protein 1P38532Mus musculusPredicted (SEA)
Prediction Confidence Score
0.32
Applicability Domain
0.346
Statistical Significance
0.0034
Supporting Reference Compounds
166
E-value
26.7023
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.32
Applicability Domain
0.447
Statistical Significance
0.0302
Supporting Reference Compounds
472
E-value
234.871
Mas-related G-protein coupled receptor member X4 structureClick to view 3D structureMas-related G-protein coupled receptor member X4Q96LA9HumansPredicted (SEA)
Prediction Confidence Score
0.319
Applicability Domain
0.333
Statistical Significance
0.0019
Supporting Reference Compounds
7
E-value
15.1806
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial structureClick to view 3D structure[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrialQ16654HumansPredicted (SEA)
Prediction Confidence Score
0.317
Applicability Domain
0.4
Statistical Significance
5.50e-04
Supporting Reference Compounds
12
E-value
4.28171
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial structureClick to view 3D structure[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrialQ15119HumansPredicted (SEA)
Prediction Confidence Score
0.317
Applicability Domain
0.4
Statistical Significance
5.70e-04
Supporting Reference Compounds
13
E-value
4.43741
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.316
Applicability Domain
0.447
Statistical Significance
0.022
Supporting Reference Compounds
332
E-value
171.424
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.315
Applicability Domain
0.447
Statistical Significance
0.0277
Supporting Reference Compounds
407
E-value
215.876
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.313
Applicability Domain
0.447
Statistical Significance
0.0267
Supporting Reference Compounds
372
E-value
207.935
Click to view 3D structureAminodeoxyfutalosine synthaseQ5SK48Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579)Predicted (SEA)
Prediction Confidence Score
0.313
Applicability Domain
0.313
Statistical Significance
5.60e-04
Supporting Reference Compounds
1
E-value
4.35956
Click to view 3D structure17-beta-hydroxysteroid dehydrogenase type 2P37059HumansPredicted (SEA)
Prediction Confidence Score
0.312
Applicability Domain
0.34
Statistical Significance
0.0021
Supporting Reference Compounds
44
E-value
16.6597
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)
Prediction Confidence Score
0.312
Applicability Domain
0.333
Statistical Significance
0.1269
Supporting Reference Compounds
1538
E-value
988.296
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)
Prediction Confidence Score
0.311
Applicability Domain
0.36
Statistical Significance
0.0522
Supporting Reference Compounds
553
E-value
406.451
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available