[18-(2-ethylhexoxy)-18-oxooctadecan-7-yl] benzoate (CED0100764)

Record Information
Version1.0
Creation Date2026-08-22 11:18:20 UTC
Update Date2026-08-22 11:18:20 UTC
Accession NumberCHEM214067
Identification
Common Name[18-(2-ethylhexoxy)-18-oxooctadecan-7-yl] benzoate
ClassSmall Molecule
Description
[18-(2-ethylhexoxy)-18-oxooctadecan-7-yl] benzoate belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It is categorized under the superclass of benzenoids and has the formula C33H56O4. With an average molecular weight of 516.80 g/mol, [18-(2-ethylhexoxy)-18-oxooctadecan-7-yl] benzoate is a heavy molecule.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC33H56O4
Average Molecular Mass516.800 g/mol
Monoisotopic Mass516.418 g/mol
CAS Registry Number199277-69-5
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C33H56O4/c1-4-7-9-19-25-31(37-33(35)30-23-17-16-18-24-30)26-20-14-12-10-11-13-15-21-27-32(34)36-28-29(6-3)22-8-5-2/h16-18,23-24,29,31H,4-15,19-22,25-28H2,1-3H3
InChI KeyXXBRKPHRUVBTQS-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
11467.0Log mg/kg[6400:20000]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
Autotaxin structureClick to view 3D structureAutotaxinQ13822HumansPredicted (SEA)5.91654
Click to view 3D structureLysophosphatidic acid receptor 3Q9UBY5HumansPredicted (SEA)2.64687
Lysophosphatidic acid receptor 1 structureClick to view 3D structureLysophosphatidic acid receptor 1Q92633HumansPredicted (SEA)3.50322
Lysophosphatidic acid receptor 2 structureClick to view 3D structureLysophosphatidic acid receptor 2Q9HBW0HumansPredicted (SEA)3.19182
DNA-directed DNA/RNA polymerase mu structureClick to view 3D structureDNA-directed DNA/RNA polymerase muQ9NP87HumansPredicted (SEA)1.01204
Click to view 3D structureDNA nucleotidylexotransferaseP06526Bos taurusPredicted (SEA)1.01204
Click to view 3D structureLysophosphatidic acid receptor 4Q8BLG2Mus musculusPredicted (SEA)4.12601
Click to view 3D structureAlkaline ceramidase 2Q5QJU3HumansPredicted (SEA)7.08428
Click to view 3D structureDNA polymerase iotaQ6R3M4Mus musculusPredicted (SEA)1.79053
Putative P2Y purinoceptor 10 structureClick to view 3D structurePutative P2Y purinoceptor 10O00398HumansPredicted (SEA)4.04816
Probable G-protein coupled receptor 174 structureClick to view 3D structureProbable G-protein coupled receptor 174Q9BXC1HumansPredicted (SEA)2.49118
Click to view 3D structureAcidic phospholipase A2 CM-IP00602Naja mossambicaPredicted (SEA)10.1204
Click to view 3D structureMitochondrial carnitine/acylcarnitine carrier proteinO43772HumansPredicted (SEA)1.94623
Click to view 3D structureLysophosphatidic acid receptor 4Q99677HumansPredicted (SEA)2.95827
Probable G-protein coupled receptor 34 structureClick to view 3D structureProbable G-protein coupled receptor 34Q9UPC5HumansPredicted (SEA)4.7488
Ceramide transfer protein structureClick to view 3D structureCeramide transfer proteinQ9Y5P4HumansPredicted (SEA)6.92858
Lysophosphatidic acid receptor 6 structureClick to view 3D structureLysophosphatidic acid receptor 6P43657HumansPredicted (SEA)2.33548
UDP-3-O-acyl-N-acetylglucosamine deacetylase structureClick to view 3D structureUDP-3-O-acyl-N-acetylglucosamine deacetylaseO67648Aquifex aeolicus (strain VF5)Predicted (SEA)36.9784
Click to view 3D structureProbable G-protein coupled receptor 34Q9R1K6Mus musculusPredicted (SEA)3.03612
Phospholipase C structureClick to view 3D structurePhospholipase CP09598Bacillus cereusPredicted (SEA)3.11397
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)145.111
Protein kinase C alpha type structureClick to view 3D structureProtein kinase C alpha typeP17252HumansPredicted (SEA)209.959
Click to view 3D structurePutative P2Y purinoceptor 10Q8BFU7Mus musculusPredicted (SEA)2.95827
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)106.186
Click to view 3D structureLysophosphatidic acid receptor 5Q9H1C0HumansPredicted (SEA)2.64687
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available