2-(3-benzoylphenoxy)acetic acid (CED0246834)

Record Information
Version1.0
Creation Date2026-08-28 11:22:49 UTC
Update Date2026-08-28 11:22:49 UTC
SynCED IDCED0246834
Secondary Accession Numbers
  • CHEM291283
Identification
Common Name2-(3-benzoylphenoxy)acetic acid
ClassSmall Molecule
Description
2-(3-benzoylphenoxy)acetic acid belongs to the benzophenones, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the formula C15H12O4 and an average molecular weight of 256.25 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC15H12O4
Average Molecular MassNot Available
Monoisotopic Mass256.074 g/mol
CAS Registry Number76981-43-6
IUPAC NameNot Available
Traditional NameNot Available
SMILESC1=CC=C(C=C1)C(=O)C2=CC(=CC=C2)OCC(=O)O
InChI IdentifierInChI=1S/C15H12O4/c16-14(17)10-19-13-8-4-7-12(9-13)15(18)11-5-2-1-3-6-11/h1-9H,10H2,(H,16,17)
InChI KeyCHEIRSAFNUUELX-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
2203.0 Log mg/kg [1200:3900]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 EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
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 processingPubChem
CEDs000727Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.Paper, pulp & fiber productsPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.346
Applicability Domain
0.432
Statistical Significance
0.013
Supporting Reference Compounds
332
E-value
101.36
Free fatty acid receptor 1 structureClick to view 3D structureFree fatty acid receptor 1O14842HumansPredicted (SEA)
Prediction Confidence Score
0.345
Applicability Domain
0.373
Statistical Significance
0.0032
Supporting Reference Compounds
56
E-value
25.1453
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)
Prediction Confidence Score
0.341
Applicability Domain
0.373
Statistical Significance
0.0043
Supporting Reference Compounds
89
E-value
33.8644
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.339
Applicability Domain
0.432
Statistical Significance
0.0206
Supporting Reference Compounds
472
E-value
160.214
Mas-related G-protein coupled receptor member X4 structureClick to view 3D structureMas-related G-protein coupled receptor member X4Q96LA9HumansPredicted (SEA)
Prediction Confidence Score
0.332
Applicability Domain
0.348
Statistical Significance
0.0013
Supporting Reference Compounds
7
E-value
10.1204
Click to view 3D structureHeat shock factor protein 1P38532Mus musculusPredicted (SEA)
Prediction Confidence Score
0.322
Applicability Domain
0.348
Statistical Significance
0.0031
Supporting Reference Compounds
166
E-value
24.4447
Thyroid hormone receptor beta structureClick to view 3D structureThyroid hormone receptor betaP10828HumansPredicted (SEA)
Prediction Confidence Score
0.315
Applicability Domain
0.393
Statistical Significance
0.001
Supporting Reference Compounds
37
E-value
7.94062
Prothrombin structureClick to view 3D structureProthrombinP00734HumansPredicted (SEA)
Prediction Confidence Score
0.315
Applicability Domain
0.381
Statistical Significance
0.0322
Supporting Reference Compounds
331
E-value
250.752
Prostaglandin D2 receptor 2 structureClick to view 3D structureProstaglandin D2 receptor 2Q9Y5Y4HumansPredicted (SEA)
Prediction Confidence Score
0.314
Applicability Domain
0.344
Statistical Significance
0.003
Supporting Reference Compounds
61
E-value
23.5105
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)
Prediction Confidence Score
0.311
Applicability Domain
0.425
Statistical Significance
0.1059
Supporting Reference Compounds
1301
E-value
824.579
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)
Prediction Confidence Score
0.308
Applicability Domain
0.425
Statistical Significance
0.0134
Supporting Reference Compounds
201
E-value
104.162
Click to view 3D structureDNA damage-inducible transcript 3 proteinP35639Mus musculusPredicted (SEA)
Prediction Confidence Score
0.304
Applicability Domain
0.348
Statistical Significance
0.0066
Supporting Reference Compounds
226
E-value
51.0691
X-box-binding protein 1 structureClick to view 3D structureX-box-binding protein 1P17861HumansPredicted (SEA)
Prediction Confidence Score
0.304
Applicability Domain
0.348
Statistical Significance
0.0066
Supporting Reference Compounds
227
E-value
51.0691
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P05979Ovis ariesPredicted (SEA)
Prediction Confidence Score
0.304
Applicability Domain
0.425
Statistical Significance
0.0058
Supporting Reference Compounds
106
E-value
45.3861
Click to view 3D structure15-cis-phytoene desaturaseP26294Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)Predicted (SEA)
Prediction Confidence Score
0.304
Applicability Domain
0.304
Statistical Significance
0.0016
Supporting Reference Compounds
1
E-value
12.5337
Mitogen-activated protein kinase 9 structureClick to view 3D structureMitogen-activated protein kinase 9P45984HumansPredicted (SEA)
Prediction Confidence Score
0.303
Applicability Domain
0.367
Statistical Significance
0.0873
Supporting Reference Compounds
758
E-value
679.935
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)
Prediction Confidence Score
0.303
Applicability Domain
0.425
Statistical Significance
0.0095
Supporting Reference Compounds
136
E-value
74.346
D-amino-acid oxidase structureClick to view 3D structureD-amino-acid oxidaseP14920HumansPredicted (SEA)
Prediction Confidence Score
0.302
Applicability Domain
0.344
Statistical Significance
7.80e-04
Supporting Reference Compounds
32
E-value
6.07224
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.302
Applicability Domain
0.386
Statistical Significance
0.0364
Supporting Reference Compounds
407
E-value
283.215
Vascular endothelial growth factor receptor 2 structureClick to view 3D structureVascular endothelial growth factor receptor 2P35968HumansPredicted (SEA)
Prediction Confidence Score
0.302
Applicability Domain
0.34
Statistical Significance
0.1458
Supporting Reference Compounds
1660
E-value
1134.73
Tyrosine-protein kinase Lck structureClick to view 3D structureTyrosine-protein kinase LckP06239HumansPredicted (SEA)
Prediction Confidence Score
0.302
Applicability Domain
0.367
Statistical Significance
0.1258
Supporting Reference Compounds
1130
E-value
979.499
Adiponectin receptor protein 2 structureClick to view 3D structureAdiponectin receptor protein 2Q86V24HumansPredicted (SEA)
Prediction Confidence Score
0.37
Applicability Domain
0.37
Statistical Significance
0.0013
Supporting Reference Compounds
1
E-value
9.9647
Adiponectin receptor protein 1 structureClick to view 3D structureAdiponectin receptor protein 1Q96A54HumansPredicted (SEA)
Prediction Confidence Score
0.37
Applicability Domain
0.37
Statistical Significance
0.0013
Supporting Reference Compounds
1
E-value
9.9647
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)
Prediction Confidence Score
0.358
Applicability Domain
0.393
Statistical Significance
0.0045
Supporting Reference Compounds
127
E-value
35.2657
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)
Prediction Confidence Score
0.357
Applicability Domain
0.393
Statistical Significance
0.006
Supporting Reference Compounds
192
E-value
46.7874
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available