Tris(16-methylheptadecyl) 2-hydroxypropane-1,2,3-tricarboxylate (CED0095146)

Record Information

Version

1.0

Creation Date

2026-08-23 03:09:47 UTC

Update Date

2026-08-23 03:09:47 UTC

SynCED ID

CED0095146

Secondary Accession Numbers

CHEM226343

Identification

Common Name

Tris(16-methylheptadecyl) 2-hydroxypropane-1,2,3-tricarboxylate

Class

Small Molecule

Description

Tris(16-methylheptadecyl) 2-hydroxypropane-1,2,3-tricarboxylate belongs to the fatty alcohol esters, a subclass of fatty acyls within the organic compounds. It has the chemical formula C60H116O7. With an average molecular weight of 949.60 g/mol, Tris(16-methylheptadecyl) 2-hydroxypropane-1,2,3-tricarboxylate is a heavy molecule. It is further classified under the superclass of lipids and lipid-like molecules.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₆₀H₁₁₆O₇

Average Molecular Mass

949.600 g/mol

Monoisotopic Mass

948.872 g/mol

CAS Registry Number

113431-54-2

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C60H116O7/c1-54(2)46-40-34-28-22-16-10-7-13-19-25-31-37-43-49-65-57(61)52-60(64,59(63)67-51-45-39-33-27-21-15-9-12-18-24-30-36-42-48-56(5)6)53-58(62)66-50-44-38-32-26-20-14-8-11-17-23-29-35-41-47-55(3)4/h54-56,64H,7-53H2,1-6H3

InChI Key

ICWQKCGSIHTZNI-UHFFFAOYSA-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
10038.0 Log mg/kg [5600:18000]	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	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000233	Brushes?Brushes used in personal care and cosmetics can be a source of synthetic chemical contamination due to the materials and coatings used in their manufacturing.	Personal care & cosmetics	PubChem
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	PubChem
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
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	PubChem
CEDs000609	Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.	Personal care & cosmetics	PubChem
CEDs000610	Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.	Personal care & cosmetics	PubChem
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	PubChem
CEDs000613	Depilatories?Depilatories are products designed to remove unwanted hair through the application of synthetic chemicals that break down the protein structure of hair, facilitating its removal.	Personal care & cosmetics	PubChem
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	PubChem
CEDs000615	Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.	Personal care & cosmetics	PubChem
CEDs000616	Face Mask Cosmetics?Face mask cosmetics often contain a variety of synthetic chemicals, including preservatives, emulsifiers, and fragrances, which can contribute to chemical contamination.	Personal care & cosmetics	PubChem
CEDs000617	Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.	Personal care & cosmetics	PubChem
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	PubChem
CEDs000693	Silica Glass?Silica glass, primarily composed of silicon dioxide (SiO2), is widely used in various applications, including windows, glass facades, and insulation materials.	Building & Construction	PubChem
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	PubChem
CEDs000726	Pens?Pens, commonly utilized for writing and marking, can be a source of synthetic chemical contamination primarily due to the materials used in their manufacturing.	Paper, pulp & fiber products	PubChem
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	PubChem

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	2-dehydro-3-deoxyphosphooctonate aldolase	Q9JZ55	Neisseria meningitidis serogroup B (strain MC58)	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.25 Low confidence Statistical Significance 2.50e-04 Supporting Reference Compounds 1 E-value 1.94623
Click to view 3D structure	Putative inactive group IIC secretory phospholipase A2	Q5R387	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.245 Low confidence Statistical Significance 0.0022 Supporting Reference Compounds 1 E-value 17.1268
Click to view 3D structure	UDP-3-O-acyl-N-acetylglucosamine deacetylase	O67648	Aquifex aeolicus (strain VF5)	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.229 Low confidence Statistical Significance 0.023 Supporting Reference Compounds 1 E-value 178.82
Click to view 3D structure	Palmitoyltransferase ZDHHC7	Q9NXF8	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.226 Low confidence Statistical Significance 0.0017 Supporting Reference Compounds 1 E-value 13.6236
Click to view 3D structure	HTH-type quorum-sensing regulator RhlR	P54292	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.222 Low confidence Statistical Significance 0.0014 Supporting Reference Compounds 1 E-value 10.9767
Click to view 3D structure	Hydrolase, alpha/beta hydrolase fold family	O69638	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.22 Applicability Domain 0.22 Low confidence Statistical Significance 0.0075 Supporting Reference Compounds 1 E-value 58.6983
Click to view 3D structure	Pancreatic alpha-amylase	P00689	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.226 Low confidence Statistical Significance 0.0067 Supporting Reference Compounds 2 E-value 52.0811
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	Prediction Confidence Score 0.215 Applicability Domain 0.226 Low confidence Statistical Significance 0.4754 Supporting Reference Compounds 385 E-value 3701.03
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	Prediction Confidence Score 0.215 Applicability Domain 0.226 Low confidence Statistical Significance 0.4035 Supporting Reference Compounds 310 E-value 3141.37
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	Prediction Confidence Score 0.213 Applicability Domain 0.226 Low confidence Statistical Significance 0.4895 Supporting Reference Compounds 373 E-value 3810.8
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	Prediction Confidence Score 0.213 Applicability Domain 0.226 Low confidence Statistical Significance 0.4004 Supporting Reference Compounds 297 E-value 3117.24
Click to view 3D structure	UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase	Q5HMD9	Staphylococcus epidermidis (strain ATCC 35984 / RP62A)	Predicted (SEA)	Prediction Confidence Score 0.212 Applicability Domain 0.212 Low confidence Statistical Significance 0.0036 Supporting Reference Compounds 1 E-value 27.87
Click to view 3D structure	Thrombospondin-1	P07996	Humans	Predicted (SEA)	Prediction Confidence Score 0.207 Applicability Domain 0.207 Low confidence Statistical Significance 0.016 Supporting Reference Compounds 1 E-value 124.481
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.218 Low confidence Statistical Significance 0.2771 Supporting Reference Compounds 102 E-value 2156.89
Click to view 3D structure	Acylcarnitine hydrolase	Q91WG0	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.204 Applicability Domain 0.244 Low confidence Statistical Significance 0.0034 Supporting Reference Compounds 2 E-value 26.313
Click to view 3D structure	Muscarinic acetylcholine receptor M5	P08912	Humans	Predicted (SEA)	Prediction Confidence Score 0.203 Applicability Domain 0.22 Low confidence Statistical Significance 0.509 Supporting Reference Compounds 266 E-value 3962.29
Click to view 3D structure	Putative P2Y purinoceptor 10	O00398	Humans	Predicted (SEA)	Prediction Confidence Score 0.203 Applicability Domain 0.219 Low confidence Statistical Significance 0.0073 Supporting Reference Compounds 10 E-value 57.1413
Click to view 3D structure	Probable G-protein coupled receptor 34	Q9UPC5	Humans	Predicted (SEA)	Prediction Confidence Score 0.201 Applicability Domain 0.219 Low confidence Statistical Significance 0.0275 Supporting Reference Compounds 11 E-value 214.085
Click to view 3D structure	Diacylglycerol lipase-alpha	Q9Y4D2	Humans	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.203 Low confidence Statistical Significance 0.1278 Supporting Reference Compounds 35 E-value 994.602
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.198 Applicability Domain 0.209 Low confidence Statistical Significance 0.2083 Supporting Reference Compounds 98 E-value 1621.37
Click to view 3D structure	Excitatory amino acid transporter 3	P51907	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.196 Applicability Domain 0.196 Low confidence Statistical Significance 0.0017 Supporting Reference Compounds 1 E-value 13.5458
Click to view 3D structure	Cathepsin G	P08311	Humans	Predicted (SEA)	Prediction Confidence Score 0.196 Applicability Domain 0.231 Low confidence Statistical Significance 0.2056 Supporting Reference Compounds 55 E-value 1600.58
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	Prediction Confidence Score 0.195 Applicability Domain 0.203 Low confidence Statistical Significance 0.6271 Supporting Reference Compounds 200 E-value 4882.16
Click to view 3D structure	Autotaxin	Q13822	Humans	Predicted (SEA)	Prediction Confidence Score 0.195 Applicability Domain 0.2 Low confidence Statistical Significance 0.0898 Supporting Reference Compounds 40 E-value 698.775
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q9UBY5	Humans	Predicted (SEA)	Prediction Confidence Score 0.195 Applicability Domain 0.2 Low confidence Statistical Significance 0.0438 Supporting Reference Compounds 21 E-value 340.668