9-Octadecenoic acid (9Z)-, 2-ethyl-2-[[[(9Z)-1-oxo-9-octadecenyl]oxy]methyl]-1,3-propanediyl ester (CED0148533)

Record Information

Version

1.0

Creation Date

2016-05-19 04:03:41 UTC

Update Date

2026-08-23 03:09:30 UTC

SynCED ID

CED0148533

Secondary Accession Numbers

CHEM012882

Identification

Common Name

9-Octadecenoic acid (9Z)-, 2-ethyl-2-[[[(9Z)-1-oxo-9-octadecenyl]oxy]methyl]-1,3-propanediyl ester

Class

Small Molecule

Description

9-Octadecenoic acid (9Z)-, 2-ethyl-2-[[[(9Z)-1-oxo-9-octadecenyl]oxy]methyl]-1,3-propanediyl ester belongs to the tricarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 927.50 g/mol, 9-Octadecenoic acid (9Z)-, 2-ethyl-2-[[[(9Z)-1-oxo-9-octadecenyl]oxy]methyl]-1,3-propanediyl ester is a heavy molecule. It has the chemical formula C60H110O6. In industrial applications, this compound is used as a solvent and a plasticizer. It has been identified in drinking water and water supply sources. The recorded route of exposure for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₆₀H₁₁₀O₆

Average Molecular Mass

927.500 g/mol

Monoisotopic Mass

926.830 g/mol

CAS Registry Number

57675-44-2

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CCCCCCCCC=CCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC

InChI Identifier

InChI=1S/C60H110O6/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-57(61)64-54-60(8-4,55-65-58(62)52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)56-66-59(63)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h27-32H,5-26,33-56H2,1-4H3/b30-27-,31-28-,32-29-

InChI Key

BTGGRPUPMPLZNT-PGEUSFDPSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
9213.0 Log mg/kg [5200:16000]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	Not Available
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	Not Available
CEDs000561	Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.	Household cleaning & consumer products	Not Available
CEDs000563	Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.	Household cleaning & consumer products	Not Available
CEDs000596	Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.	Agriculture & land management	Not Available
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	Not Available
CEDs000603	Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.	Agriculture & land management	Not Available
CEDs000606	Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.	Agriculture & land management	Not Available
CEDs000609	Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.	Personal care & cosmetics	Not Available
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	Not Available
CEDs000614	Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.	Personal care & cosmetics	Not Available
CEDs000618	Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.	Personal care & cosmetics	Not Available
CEDs000679	Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.	Agriculture & land management	Not Available
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	Not Available
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	Not Available
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	Not Available
CEDs000741	Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.	Paper, pulp & fiber products	Not Available
CEDs000743	Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.	Wastewater, sanitation & biosolids	Not Available
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	Not Available

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q8BLG2	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.543 Applicability Domain 0.543 Statistical Significance 8.00e-05 Supporting Reference Compounds 1 E-value 0.622794
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q9UBY5	Humans	Predicted (SEA)	Prediction Confidence Score 0.495 Applicability Domain 0.543 Statistical Significance 1.70e-04 Supporting Reference Compounds 21 E-value 1.32344
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	Prediction Confidence Score 0.494 Applicability Domain 0.528 Statistical Significance 0.001 Supporting Reference Compounds 127 E-value 7.94062
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	Prediction Confidence Score 0.494 Applicability Domain 0.528 Statistical Significance 7.80e-04 Supporting Reference Compounds 89 E-value 6.07224
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	Prediction Confidence Score 0.491 Applicability Domain 0.528 Statistical Significance 9.30e-04 Supporting Reference Compounds 192 E-value 7.23998
Click to view 3D structure	Lysophosphatidic acid receptor 1	Q92633	Humans	Predicted (SEA)	Prediction Confidence Score 0.468 Applicability Domain 0.543 Statistical Significance 2.00e-04 Supporting Reference Compounds 31 E-value 1.55698
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.467 Applicability Domain 0.528 Statistical Significance 4.40e-04 Supporting Reference Compounds 21 E-value 3.42537
Click to view 3D structure	Lysophosphatidic acid receptor 2	Q9HBW0	Humans	Predicted (SEA)	Prediction Confidence Score 0.461 Applicability Domain 0.543 Statistical Significance 2.00e-04 Supporting Reference Compounds 30 E-value 1.55698
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.448 Applicability Domain 0.528 Statistical Significance 0.0015 Supporting Reference Compounds 83 E-value 12.0666
Click to view 3D structure	Autotaxin	Q13822	Humans	Predicted (SEA)	Prediction Confidence Score 0.441 Applicability Domain 0.543 Statistical Significance 5.80e-04 Supporting Reference Compounds 40 E-value 4.51525
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 1	Q8NER1	Humans	Predicted (SEA)	Prediction Confidence Score 0.435 Applicability Domain 0.543 Statistical Significance 9.00e-04 Supporting Reference Compounds 104 E-value 7.00643
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	Prediction Confidence Score 0.432 Applicability Domain 0.528 Statistical Significance 0.0016 Supporting Reference Compounds 106 E-value 12.3002
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	Prediction Confidence Score 0.428 Applicability Domain 0.528 Statistical Significance 0.0014 Supporting Reference Compounds 197 E-value 11.2103
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.423 Applicability Domain 0.468 Statistical Significance 0.0013 Supporting Reference Compounds 102 E-value 10.2761
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	Prediction Confidence Score 0.422 Applicability Domain 0.444 Statistical Significance 0.0025 Supporting Reference Compounds 200 E-value 19.8516
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q99677	Humans	Predicted (SEA)	Prediction Confidence Score 0.418 Applicability Domain 0.543 Statistical Significance 1.10e-04 Supporting Reference Compounds 9 E-value 0.856341
Click to view 3D structure	Putative P2Y purinoceptor 10	O00398	Humans	Predicted (SEA)	Prediction Confidence Score 0.415 Applicability Domain 0.436 Statistical Significance 2.30e-04 Supporting Reference Compounds 10 E-value 1.79053
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	Prediction Confidence Score 0.414 Applicability Domain 0.444 Statistical Significance 0.0024 Supporting Reference Compounds 175 E-value 18.8395
Click to view 3D structure	Esterase	A3QR02	Chilo suppressalis	Predicted (SEA)	Prediction Confidence Score 0.405 Applicability Domain 0.405 Statistical Significance 7.00e-05 Supporting Reference Compounds 1 E-value 0.544945
Click to view 3D structure	Platelet glycoprotein 4	P16671	Humans	Predicted (SEA)	Prediction Confidence Score 0.4 Applicability Domain 0.4 Statistical Significance 1.00e-05 Supporting Reference Compounds 1 E-value 0.0778492
Click to view 3D structure	Fatty acid-binding protein, adipocyte	P15090	Humans	Predicted (SEA)	Prediction Confidence Score 0.386 Applicability Domain 0.528 Statistical Significance 3.10e-04 Supporting Reference Compounds 19 E-value 2.41333
Click to view 3D structure	Probable G-protein coupled receptor 34	Q9UPC5	Humans	Predicted (SEA)	Prediction Confidence Score 0.382 Applicability Domain 0.436 Statistical Significance 2.20e-04 Supporting Reference Compounds 11 E-value 1.71268
Click to view 3D structure	Cannabinoid receptor 2	P47936	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.372 Applicability Domain 0.444 Statistical Significance 0.0016 Supporting Reference Compounds 39 E-value 12.3002
Click to view 3D structure	Lysophosphatidic acid receptor 6	P43657	Humans	Predicted (SEA)	Prediction Confidence Score 0.365 Applicability Domain 0.543 Statistical Significance 1.50e-04 Supporting Reference Compounds 3 E-value 1.16774
Click to view 3D structure	Free fatty acid receptor 4	Q5NUL3	Humans	Predicted (SEA)	Prediction Confidence Score 0.364 Applicability Domain 0.487 Statistical Significance 0.0013 Supporting Reference Compounds 63 E-value 10.4318