(2,5-dioxopyrrolidin-1-yl) 4-benzoylbenzoate (CED0114772)

Record Information
Version1.0
Creation Date2026-08-19 22:59:03 UTC
Update Date2026-08-19 22:59:03 UTC
SynCED IDCED0114772
Secondary Accession Numbers
  • CHEM194641
Identification
Common Name(2,5-dioxopyrrolidin-1-yl) 4-benzoylbenzoate
ClassSmall Molecule
Description
(2,5-dioxopyrrolidin-1-yl) 4-benzoylbenzoate belongs to the benzophenones, a subclass of benzene and substituted derivatives within the organic compounds. It is a member of the benzenoids superclass with the chemical formula C18H13NO5 and an average molecular weight of 323.30 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC18H13NO5
Average Molecular Mass323.300 g/mol
Monoisotopic Mass323.079 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C18H13NO5/c20-15-10-11-16(21)19(15)24-18(23)14-8-6-13(7-9-14)17(22)12-4-2-1-3-5-12/h1-9H,10-11H2
InChI KeyMVQNJLJLEGZFGP-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
2777.0 Log mg/kg [1600:4900]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
CEDs000619Manicure Pedicure?Manicure and pedicure procedures often involve the use of various synthetic chemicals, including solvents, nail polishes, and nail adhesives.Personal care & cosmeticsPubChem
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
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Adiponectin receptor protein 2 structureClick to view 3D structureAdiponectin receptor protein 2Q86V24HumansPredicted (SEA)
Prediction Confidence Score
0.316
Applicability Domain
0.316
Statistical Significance
0.0045
Supporting Reference Compounds
1
E-value
35.2657
Adiponectin receptor protein 1 structureClick to view 3D structureAdiponectin receptor protein 1Q96A54HumansPredicted (SEA)
Prediction Confidence Score
0.316
Applicability Domain
0.316
Statistical Significance
0.0045
Supporting Reference Compounds
1
E-value
35.2657
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)
Prediction Confidence Score
0.297
Applicability Domain
0.318
Statistical Significance
0.0177
Supporting Reference Compounds
201
E-value
138.027
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)
Prediction Confidence Score
0.288
Applicability Domain
0.318
Statistical Significance
0.0142
Supporting Reference Compounds
136
E-value
110.779
Click to view 3D structureSodium-dependent dopamine transporterP23977Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.286
Applicability Domain
0.348
Statistical Significance
0.0265
Supporting Reference Compounds
203
E-value
206.612
Metabotropic glutamate receptor 5 structureClick to view 3D structureMetabotropic glutamate receptor 5P41594HumansPredicted (SEA)
Prediction Confidence Score
0.285
Applicability Domain
0.36
Statistical Significance
0.0054
Supporting Reference Compounds
89
E-value
42.2721
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.279
Applicability Domain
0.304
Statistical Significance
0.053
Supporting Reference Compounds
332
E-value
412.445
Click to view 3D structureDNA damage-inducible transcript 3 proteinP35639Mus musculusPredicted (SEA)
Prediction Confidence Score
0.277
Applicability Domain
0.318
Statistical Significance
0.022
Supporting Reference Compounds
226
E-value
171.346
X-box-binding protein 1 structureClick to view 3D structureX-box-binding protein 1P17861HumansPredicted (SEA)
Prediction Confidence Score
0.277
Applicability Domain
0.318
Statistical Significance
0.022
Supporting Reference Compounds
227
E-value
171.346
Click to view 3D structureAtaxin-2O70305Mus musculusPredicted (SEA)
Prediction Confidence Score
0.276
Applicability Domain
0.286 Low confidence
Statistical Significance
0.007
Supporting Reference Compounds
2
E-value
54.3388
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.276
Applicability Domain
0.304
Statistical Significance
0.0833
Supporting Reference Compounds
472
E-value
648.562
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.275
Applicability Domain
0.304
Statistical Significance
0.0663
Supporting Reference Compounds
372
E-value
516.374
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.275
Applicability Domain
0.304
Statistical Significance
0.0705
Supporting Reference Compounds
407
E-value
548.759
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)
Prediction Confidence Score
0.274
Applicability Domain
0.297 Low confidence
Statistical Significance
0.1408
Supporting Reference Compounds
553
E-value
1095.96
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)
Prediction Confidence Score
0.272
Applicability Domain
0.364
Statistical Significance
0.002
Supporting Reference Compounds
40
E-value
15.8812
Protein RecA structureClick to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.271
Applicability Domain
0.318
Statistical Significance
0.0401
Supporting Reference Compounds
296
E-value
312.409
Acetylcholine-binding protein structureClick to view 3D structureAcetylcholine-binding proteinP58154Lymnaea stagnalisPredicted (SEA)
Prediction Confidence Score
0.271
Applicability Domain
0.348
Statistical Significance
0.0022
Supporting Reference Compounds
20
E-value
16.8154
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)
Prediction Confidence Score
0.268
Applicability Domain
0.364
Statistical Significance
0.0069
Supporting Reference Compounds
55
E-value
53.8717
Sortase A structureClick to view 3D structureSortase AQ8CM62Streptococcus mutansPredicted (SEA)
Prediction Confidence Score
0.268
Applicability Domain
0.268 Low confidence
Statistical Significance
0.003
Supporting Reference Compounds
1
E-value
23.5105
Click to view 3D structureSodium-dependent serotonin transporterP31652Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.268
Applicability Domain
0.309
Statistical Significance
0.0628
Supporting Reference Compounds
297
E-value
488.971
Histone deacetylase 1 structureClick to view 3D structureHistone deacetylase 1Q13547HumansPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.297 Low confidence
Statistical Significance
0.1631
Supporting Reference Compounds
497
E-value
1269.64
Luciferin 4-monooxygenase structureClick to view 3D structureLuciferin 4-monooxygenaseP08659Photinus pyralisPredicted (SEA)
Prediction Confidence Score
0.266
Applicability Domain
0.313
Statistical Significance
0.0339
Supporting Reference Compounds
114
E-value
263.753
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)
Prediction Confidence Score
0.262
Applicability Domain
0.309
Statistical Significance
0.4195
Supporting Reference Compounds
1498
E-value
3266.09
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)
Prediction Confidence Score
0.261
Applicability Domain
0.28 Low confidence
Statistical Significance
0.0886
Supporting Reference Compounds
425
E-value
689.978
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)
Prediction Confidence Score
0.26
Applicability Domain
0.309
Statistical Significance
0.141
Supporting Reference Compounds
593
E-value
1097.6
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available