2-[2-(9,10-dioctylicosan-9-yloxy)-2-oxoethyl]-2-hydroxybutanedioic acid (CED0306376)

Record Information
Version1.0
Creation Date2026-09-01 01:20:23 UTC
Update Date2026-09-01 01:20:23 UTC
Accession NumberCHEM352019
Identification
Common Name2-[2-(9,10-dioctylicosan-9-yloxy)-2-oxoethyl]-2-hydroxybutanedioic acid
ClassSmall Molecule
Description
2-[2-(9,10-dioctylicosan-9-yloxy)-2-oxoethyl]-2-hydroxybutanedioic acid is a chemical compound with the formula C42H80O7. With an average molecular weight of 697.10 g/mol, 2-[2-(9,10-dioctylicosan-9-yloxy)-2-oxoethyl]-2-hydroxybutanedioic acid is a heavy molecule.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC42H80O7
Average Molecular MassNot Available
Monoisotopic Mass696.590 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCCCCCCCCCC(CCCCCCCC)C(CCCCCCCC)(CCCCCCCC)OC(=O)CC(CC(=O)O)(C(=O)O)O
InChI IdentifierInChI=1S/C42H80O7/c1-5-9-13-17-21-22-24-28-32-37(31-27-23-18-14-10-6-2)42(33-29-25-19-15-11-7-3,34-30-26-20-16-12-8-4)49-39(45)36-41(48,40(46)47)35-38(43)44/h37,48H,5-36H2,1-4H3,(H,43,44)(H,46,47)
InChI KeyRIICSBODUUINQE-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
6662.0Log mg/kg[3700:12000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
519ElectrodesElectrical & Electronic EquipmentNot Available
545Food PreservationFood, food processing & cookwareNot Available
696NanotechnologyIndustrial manufacturing & chemical processingNot Available
726PensPaper, pulp & fiber productsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)91.0057
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)121.678
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)157.255
Farnesyl pyrophosphate synthase structureClick to view 3D structureFarnesyl pyrophosphate synthaseP14324HumansPredicted (SEA)5.91654
Geranylgeranyl pyrophosphate synthase structureClick to view 3D structureGeranylgeranyl pyrophosphate synthaseO95749HumansPredicted (SEA)4.98235
Click to view 3D structureFarnesyl pyrophosphate synthaseQ0GKD7Leishmania donovaniPredicted (SEA)4.67095
Click to view 3D structurePutative inactive group IIC secretory phospholipase A2Q5R387HumansPredicted (SEA)6.07224
Solute carrier family 13 member 2 structureClick to view 3D structureSolute carrier family 13 member 2Q13183HumansPredicted (SEA)0.778492
Click to view 3D structureNa(+)/citrate cotransporterQ8CJ44Rattus norvegicusPredicted (SEA)0.778492
Click to view 3D structureNa(+)/citrate cotransporterQ67BT3Mus musculusPredicted (SEA)0.778492
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)333.117
Click to view 3D structureUDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligaseQ5HMD9Staphylococcus epidermidis (strain ATCC 35984 / RP62A)Predicted (SEA)7.70707
Transient receptor potential cation channel subfamily V member 2 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)30.6726
G-protein coupled receptor 84 structureClick to view 3D structureG-protein coupled receptor 84Q9NQS5HumansPredicted (SEA)17.5939
Click to view 3D structurePalmitoyltransferase ZDHHC2Q9UIJ5HumansPredicted (SEA)7.31783
Palmitoyltransferase ZDHHC20 structureClick to view 3D structurePalmitoyltransferase ZDHHC20Q5W0Z9HumansPredicted (SEA)3.50322
Free fatty acid receptor 1 structureClick to view 3D structureFree fatty acid receptor 1O14842HumansPredicted (SEA)243.279
Click to view 3D structureCarnitine palmitoyltransferase 1AQ9MYX2Sus scrofaPredicted (SEA)7.62922
Click to view 3D structureHistone deacetylase 11Q96DB2HumansPredicted (SEA)757.94
Click to view 3D structureSphingosine-1-phosphate lyase 1Q8CHN6Rattus norvegicusPredicted (SEA)3.89246
Click to view 3D structureCG8425-PA [Drosophila melanogaster]A1ZA98Drosophila melanogasterPredicted (SEA)7.62922
Click to view 3D structureCAI-1 autoinducer sensor kinase/phosphatase CqsSQ9KM66Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)Predicted (SEA)14.5578
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)719.015
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)53.8717
UDP-3-O-acyl-N-acetylglucosamine deacetylase structureClick to view 3D structureUDP-3-O-acyl-N-acetylglucosamine deacetylaseO67648Aquifex aeolicus (strain VF5)Predicted (SEA)133.122
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available