Methyl 2-[(2-phenylethylidene)amino]benzoate (CED0140033)

Record Information
Version1.0
Creation Date2026-04-05 02:13:04 UTC
Update Date2026-08-19 15:14:51 UTC
SynCED IDCED0140033
Secondary Accession Numbers
  • CHEM089478
Identification
Common NameMethyl 2-[(2-phenylethylidene)amino]benzoate
ClassSmall Molecule
Description
Methyl 2-[(2-phenylethylidene)amino]benzoate is an organic compound with the formula $\text{C}_{16}\text{H}_{15}\text{NO}_2$ and an average molecular weight of 253.30 g/mol. Methyl 2-[(2-phenylethylidene)amino]benzoate belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. The compound has been identified in or released from 19 recorded sources across several sectors. Within aquatic systems and sediments, it is found in groundwater, surface water, seawater, and freshwater. In the context of drinking water and water supply, it appears in drinking water, tap water, bottled water, and desalinated water. It is also present in wastewater, sanitation, and biosolids, specifically in industrial wastewater, wastewater treatment effluent, mine wastewater, and unspecified wastewater. Additionally, the compound is associated with appliances, HVAC, and refrigerants, including water coolers and water heaters. In the marine, shipping, and aquaculture sector, it is found in ballast water and bilge water, while in agriculture and land management, it is present in irrigation water. Two additional sectors have also been recorded as sources. Human exposure to the compound can occur through inhalation, oral intake, and touch.
Contaminant Type
  • PMT
Chemical Structure
SynonymsNot Available
Chemical FormulaC16H15NO2
Average Molecular Mass253.301 g/mol
Monoisotopic Mass253.110 g/mol
CAS Registry Number67785-76-6
IUPAC NameNot Available
Traditional NameNot Available
SMILESCOC(=O)C1=C(C=CC=C1)N=CCC1=CC=CC=C1
InChI IdentifierInChI=1/C16H15NO2/c1-19-16(18)14-9-5-6-10-15(14)17-12-11-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3
InChI KeyUTUBQSIVMXUACR-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 Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
2803.0 Log mg/kg [1600:5000]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 EffectRelationshipDirectionReference
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
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 productsNot Available
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsNot Available
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 & cosmeticsNot Available
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 processingNot 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 structureHistone deacetylase 6Q99P97Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.309
Applicability Domain
0.309
Statistical Significance
0.0055
Supporting Reference Compounds
1
E-value
43.1285
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)
Prediction Confidence Score
0.291
Applicability Domain
0.321
Statistical Significance
0.0257
Supporting Reference Compounds
242
E-value
200.072
Click to view 3D structurePeptidyl-glycine alpha-amidating monooxygenaseP19021HumansPredicted (SEA)
Prediction Confidence Score
0.288
Applicability Domain
0.288 Low confidence
Statistical Significance
0.0067
Supporting Reference Compounds
1
E-value
51.9254
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.287
Applicability Domain
0.321
Statistical Significance
0.0476
Supporting Reference Compounds
372
E-value
370.718
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.287
Applicability Domain
0.308
Statistical Significance
0.0525
Supporting Reference Compounds
407
E-value
408.942
Tegument protein VP16 structureClick to view 3D structureTegument protein VP16P06492Herpes simplex virus (type 1 / strain 17)Predicted (SEA)
Prediction Confidence Score
0.284
Applicability Domain
0.375
Statistical Significance
0.0033
Supporting Reference Compounds
75
E-value
25.5345
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)
Prediction Confidence Score
0.283
Applicability Domain
0.321
Statistical Significance
0.024
Supporting Reference Compounds
172
E-value
186.838
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)
Prediction Confidence Score
0.281
Applicability Domain
0.31
Statistical Significance
0.1165
Supporting Reference Compounds
553
E-value
906.943
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)
Prediction Confidence Score
0.28
Applicability Domain
0.317
Statistical Significance
0.0354
Supporting Reference Compounds
343
E-value
275.586
p-hydroxybenzoate hydroxylase structureClick to view 3D structurep-hydroxybenzoate hydroxylaseP00438Pseudomonas fluorescensPredicted (SEA)
Prediction Confidence Score
0.28
Applicability Domain
0.28 Low confidence
Statistical Significance
0.0056
Supporting Reference Compounds
1
E-value
43.2842
G-protein coupled receptor 55 structureClick to view 3D structureG-protein coupled receptor 55Q9Y2T6HumansPredicted (SEA)
Prediction Confidence Score
0.28
Applicability Domain
0.297 Low confidence
Statistical Significance
0.0087
Supporting Reference Compounds
125
E-value
67.5731
Protein-tyrosine kinase 2-beta structureClick to view 3D structureProtein-tyrosine kinase 2-betaQ14289HumansPredicted (SEA)
Prediction Confidence Score
0.28
Applicability Domain
0.375
Statistical Significance
0.0975
Supporting Reference Compounds
414
E-value
758.719
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.278
Applicability Domain
0.308
Statistical Significance
0.0534
Supporting Reference Compounds
332
E-value
415.793
Click to view 3D structureCarbonic anhydrase 5B, mitochondrialQ9Y2D0HumansPredicted (SEA)
Prediction Confidence Score
0.277
Applicability Domain
0.321
Statistical Significance
0.0217
Supporting Reference Compounds
157
E-value
168.699
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.276
Applicability Domain
0.308
Statistical Significance
0.0824
Supporting Reference Compounds
472
E-value
641.322
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)
Prediction Confidence Score
0.276
Applicability Domain
0.323
Statistical Significance
0.0635
Supporting Reference Compounds
315
E-value
494.654
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)
Prediction Confidence Score
0.274
Applicability Domain
0.321
Statistical Significance
0.0217
Supporting Reference Compounds
151
E-value
168.933
Matrix metalloproteinase-9 structureClick to view 3D structureMatrix metalloproteinase-9P14780HumansPredicted (SEA)
Prediction Confidence Score
0.272
Applicability Domain
0.288 Low confidence
Statistical Significance
0.0751
Supporting Reference Compounds
292
E-value
584.492
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)
Prediction Confidence Score
0.272
Applicability Domain
0.286 Low confidence
Statistical Significance
0.0874
Supporting Reference Compounds
406
E-value
680.091
Click to view 3D structureCarbonic anhydrase 15Q99N23Mus musculusPredicted (SEA)
Prediction Confidence Score
0.272
Applicability Domain
0.321
Statistical Significance
0.014
Supporting Reference Compounds
78
E-value
109.222
Click to view 3D structureMast cell carboxypeptidase AP15088HumansPredicted (SEA)
Prediction Confidence Score
0.269
Applicability Domain
0.277 Low confidence
Statistical Significance
0.0045
Supporting Reference Compounds
2
E-value
34.9543
Procathepsin L structureClick to view 3D structureProcathepsin LP07711HumansPredicted (SEA)
Prediction Confidence Score
0.269
Applicability Domain
0.286 Low confidence
Statistical Significance
0.0486
Supporting Reference Compounds
167
E-value
378.114
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)
Prediction Confidence Score
0.268
Applicability Domain
0.283 Low confidence
Statistical Significance
0.3595
Supporting Reference Compounds
1498
E-value
2799.07
Histone deacetylase 1 structureClick to view 3D structureHistone deacetylase 1Q13547HumansPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.271 Low confidence
Statistical Significance
0.1601
Supporting Reference Compounds
497
E-value
1246.05
Protein RecA structureClick to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.29 Low confidence
Statistical Significance
0.0472
Supporting Reference Compounds
296
E-value
367.293
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available