[4-[(2r)-1-butoxy-1-oxopropan-2-yl]oxyphenyl] 4-(4-undec-10-enoxyphenyl)benzoate (CED0304714)

Record Information
Version1.0
Creation Date2026-08-31 21:57:30 UTC
Update Date2026-08-31 21:57:30 UTC
Accession NumberCHEM350325
Identification
Common Name[4-[(2r)-1-butoxy-1-oxopropan-2-yl]oxyphenyl] 4-(4-undec-10-enoxyphenyl)benzoate
ClassSmall Molecule
Description
[4-[(2r)-1-butoxy-1-oxopropan-2-yl]oxyphenyl] 4-(4-undec-10-enoxyphenyl)benzoate is a chemical compound with the formula C37H46O6. With an average molecular weight of 586.80 g/mol, [4-[(2r)-1-butoxy-1-oxopropan-2-yl]oxyphenyl] 4-(4-undec-10-enoxyphenyl)benzoate is a heavy molecule.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC37H46O6
Average Molecular MassNot Available
Monoisotopic Mass586.329 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCCCOC(=O)C(C)OC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)OCCCCCCCCCC=C
InChI IdentifierInChI=1S/C37H46O6/c1-4-6-8-9-10-11-12-13-14-28-40-33-21-19-31(20-22-33)30-15-17-32(18-16-30)37(39)43-35-25-23-34(24-26-35)42-29(3)36(38)41-27-7-5-2/h4,15-26,29H,1,5-14,27-28H2,2-3H3/t29-/m1/s1
InChI KeyHJWQEOZEYUOSKZ-GDLZYMKVSA-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
6341.0Log mg/kg[3600:11000]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
UDP-3-O-acyl-N-acetylglucosamine deacetylase structureClick to view 3D structureUDP-3-O-acyl-N-acetylglucosamine deacetylaseO67648Aquifex aeolicus (strain VF5)Predicted (SEA)3.34752
Neutral ceramidase structureClick to view 3D structureNeutral ceramidaseQ9NR71HumansPredicted (SEA)0.544945
Click to view 3D structureTransient receptor potential cation channel subfamily V member 3Q8K424Mus musculusPredicted (SEA)27.3251
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)465.149
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)524.392
Click to view 3D structureCytosolic phospholipase A2 betaP0C869HumansPredicted (SEA)4.98235
Aromatase structureClick to view 3D structureAromataseP11511HumansPredicted (SEA)72.7112
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)1589.68
Histamine H1 receptor structureClick to view 3D structureHistamine H1 receptorP35367HumansPredicted (SEA)610.104
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)1526.0
Prothrombin structureClick to view 3D structureProthrombinP00734HumansPredicted (SEA)492.63
Histamine H3 receptor structureClick to view 3D structureHistamine H3 receptorQ9Y5N1HumansPredicted (SEA)417.505
Click to view 3D structureHistamine H3 receptorQ9QYN8Rattus norvegicusPredicted (SEA)125.259
Lanosterol synthase structureClick to view 3D structureLanosterol synthaseP48449HumansPredicted (SEA)2.33548
Click to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)184.425
Serine protease 1 structureClick to view 3D structureSerine protease 1P07477HumansPredicted (SEA)270.215
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)2802.81
Transmembrane protease serine 2 structureClick to view 3D structureTransmembrane protease serine 2O15393HumansPredicted (SEA)123.625
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)3057.68
Click to view 3D structureCyclic nucleotide-gated channel alpha-1Q00194Bos taurusPredicted (SEA)7.78492
Collagenase 3 structureClick to view 3D structureCollagenase 3P45452HumansPredicted (SEA)650.43
Retinoic acid receptor beta structureClick to view 3D structureRetinoic acid receptor betaP10826HumansPredicted (SEA)44.4519
Histone deacetylase 1 structureClick to view 3D structureHistone deacetylase 1Q13547HumansPredicted (SEA)1610.39
Plasminogen structureClick to view 3D structurePlasminogenP00747HumansPredicted (SEA)603.876
Histamine H2 receptor structureClick to view 3D structureHistamine H2 receptorP25021HumansPredicted (SEA)658.527
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available