2-[hydroxy-[(2r)-3-octadecanoyloxy-2-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CED0305828)

Record Information
Version1.0
Creation Date2026-09-01 00:16:43 UTC
Update Date2026-09-01 00:16:43 UTC
Accession NumberCHEM351469
Identification
Common Name2-[hydroxy-[(2r)-3-octadecanoyloxy-2-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
ClassSmall Molecule
Description
2-[hydroxy-[(2r)-3-octadecanoyloxy-2-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is a chemical compound with the formula C40H81NO8P+. With an average molecular weight of 735.00 g/mol, 2-[hydroxy-[(2r)-3-octadecanoyloxy-2-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is a heavy molecule. This substance has been identified in or released from two recorded sources, specifically within household cleaning and consumer products, including pipe accessories and non electric simulated smoking devices.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC40H81NO8P+
Average Molecular MassNot Available
Monoisotopic Mass734.570 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC
InChI IdentifierInChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-22-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/p+1/t38-/m1/s1
InChI KeyMZWGYEJOZNRLQE-KXQOOQHDSA-O
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
1581.0Log mg/kg[890:2800]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
562Pipe AccessoriesHousehold cleaning & consumer productsNot Available
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)1.01204
Click to view 3D structureLysophosphatidic acid receptor 3Q9UBY5HumansPredicted (SEA)0.700643
Lysophosphatidic acid receptor 1 structureClick to view 3D structureLysophosphatidic acid receptor 1Q92633HumansPredicted (SEA)0.778492
Lysophosphatidic acid receptor 2 structureClick to view 3D structureLysophosphatidic acid receptor 2Q9HBW0HumansPredicted (SEA)0.778492
Putative P2Y purinoceptor 10 structureClick to view 3D structurePutative P2Y purinoceptor 10O00398HumansPredicted (SEA)1.40129
Click to view 3D structureMitochondrial carnitine/acylcarnitine carrier proteinO43772HumansPredicted (SEA)0.155698
Probable G-protein coupled receptor 34 structureClick to view 3D structureProbable G-protein coupled receptor 34Q9UPC5HumansPredicted (SEA)1.32344
Click to view 3D structureLysophosphatidic acid receptor 4Q8BLG2Mus musculusPredicted (SEA)1.40129
Lysophosphatidic acid receptor 6 structureClick to view 3D structureLysophosphatidic acid receptor 6P43657HumansPredicted (SEA)0.622794
Click to view 3D structureLysophosphatidic acid receptor 4Q99677HumansPredicted (SEA)0.856341
Probable G-protein coupled receptor 174 structureClick to view 3D structureProbable G-protein coupled receptor 174Q9BXC1HumansPredicted (SEA)1.16774
Click to view 3D structureProbable G-protein coupled receptor 34Q9R1K6Mus musculusPredicted (SEA)1.16774
Click to view 3D structurePutative P2Y purinoceptor 10Q8BFU7Mus musculusPredicted (SEA)1.16774
Click to view 3D structureLysophosphatidic acid receptor 5Q9H1C0HumansPredicted (SEA)0.778492
Click to view 3D structureG protein-coupled receptor 34aQ6XCC7Danio rerioPredicted (SEA)1.32344
Click to view 3D structureG protein-coupled receptor 34bB0S6P9Danio rerioPredicted (SEA)1.32344
Click to view 3D structureProbable G-protein coupled receptor 174Q3U507Mus musculusPredicted (SEA)1.01204
Protein kinase C alpha type structureClick to view 3D structureProtein kinase C alpha typeP17252HumansPredicted (SEA)146.824
Toll-like receptor 2 structureClick to view 3D structureToll-like receptor 2O60603HumansPredicted (SEA)4.5931
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)15.9591
RAC-alpha serine/threonine-protein kinase structureClick to view 3D structureRAC-alpha serine/threonine-protein kinaseP31749HumansPredicted (SEA)1431.72
Click to view 3D structureCAI-1 autoinducer sensor kinase/phosphatase CqsSQ9KM66Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)Predicted (SEA)7.70707
Click to view 3D structurePhospholipase A2, major isoenzymeP00592Sus scrofaPredicted (SEA)2.80257
Sphingosine 1-phosphate receptor 1 structureClick to view 3D structureSphingosine 1-phosphate receptor 1P21453HumansPredicted (SEA)214.708
Click to view 3D structure1-deoxy-D-xylulose-5-phosphate synthaseB7UJP3Escherichia coli O127:H6 (strain E2348/69 / EPEC)Predicted (SEA)1.47914
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available