(2-methylbenzoyl) 2-methylbenzoate (CED0038286)

Record Information
Version1.0
Creation Date2026-08-19 14:53:56 UTC
Update Date2026-08-19 14:53:56 UTC
Accession NumberCHEM187941
Identification
Common Name(2-methylbenzoyl) 2-methylbenzoate
ClassSmall Molecule
Description
(2-methylbenzoyl) 2-methylbenzoate belongs to the benzyloxycarbonyls, a subclass of benzene and substituted derivatives within the organic compounds. It is a member of the benzenoids superclass with the formula C16H14O3. This compound has an average molecular weight of 254.28 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC16H14O3
Average Molecular Mass254.280 g/mol
Monoisotopic Mass254.094 g/mol
CAS Registry Number607-86-3
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C16H14O3/c1-11-7-3-5-9-13(11)15(17)19-16(18)14-10-6-4-8-12(14)2/h3-10H,1-2H3
InChI KeyYLBSXJWDERHYFY-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
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
2902.0Log mg/kg[1600:5200]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Nicotinate phosphoribosyltransferase structureClick to view 3D structureNicotinate phosphoribosyltransferaseQ6XQN6HumansPredicted (SEA)1.32344
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)67.8845
Aldo-keto reductase family 1 member C3 structureClick to view 3D structureAldo-keto reductase family 1 member C3P42330HumansPredicted (SEA)28.2593
Estrogen receptor beta structureClick to view 3D structureEstrogen receptor betaQ92731HumansPredicted (SEA)63.1357
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)66.6389
Aldo-keto reductase family 1 member C2 structureClick to view 3D structureAldo-keto reductase family 1 member C2P52895HumansPredicted (SEA)32.9302
Mitochondrial import inner membrane translocase subunit TIM23 structureClick to view 3D structureMitochondrial import inner membrane translocase subunit TIM23P32897Saccharomyces cerevisiae S288cPredicted (SEA)44.1405
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)345.962
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)704.068
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)308.594
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)456.741
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)8.56341
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)28.6485
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansPredicted (SEA)130.242
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)277.844
Click to view 3D structureHeat shock factor protein 1P38532Mus musculusPredicted (SEA)142.853
Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 structureClick to view 3D structureEctonucleotide pyrophosphatase/phosphodiesterase family member 3O14638HumansPredicted (SEA)11.4438
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P05979Ovis ariesPredicted (SEA)107.121
Click to view 3D structureNS3A3EZJ3Hepatitis C virusPredicted (SEA)40.0924
Shiga toxin subunit A structureClick to view 3D structureShiga toxin subunit AQ9FBI2Shigella dysenteriaePredicted (SEA)9.809
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)1973.56
Mitogen-activated protein kinase 14 structureClick to view 3D structureMitogen-activated protein kinase 14Q16539HumansPredicted (SEA)1196.39
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)819.752
Tegument protein VP16 structureClick to view 3D structureTegument protein VP16P06492Herpes simplex virus (type 1 / strain 17)Predicted (SEA)40.793
E3 ubiquitin-protein ligase XIAP structureClick to view 3D structureE3 ubiquitin-protein ligase XIAPP98170HumansPredicted (SEA)47.7216
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available