3,6,9,12,15,18,21,24-Octaoxahexacosan-1-ol, 26-(nonylphenoxy)-, hydrogen phosphate (CED0083959)

Record Information

Version

1.0

Creation Date

2026-04-02 22:55:47 UTC

Update Date

2026-09-01 08:36:55 UTC

SynCED ID

CED0083959

Secondary Accession Numbers

CHEM058895

Identification

Common Name

3,6,9,12,15,18,21,24-Octaoxahexacosan-1-ol, 26-(nonylphenoxy)-, hydrogen phosphate

Class

Small Molecule

Description

3,6,9,12,15,18,21,24-Octaoxahexacosan-1-ol, 26-(nonylphenoxy)-, hydrogen phosphate belongs to the phenol ethers, a class of benzenoids within the organic compounds. With an average molecular weight of 1,296 g/mol, 3,6,9,12,15,18,21,24-Octaoxahexacosan-1-ol, 26-(nonylphenoxy)-, hydrogen phosphate is a heavy molecule. Its chemical formula is C66H119O22P1.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₆₆H₁₁₉O₂₂P₁

Average Molecular Mass

1295.630 g/mol

Monoisotopic Mass

1294.793 g/mol

CAS Registry Number

66172-82-5

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CCCCCCCCCC1=CC=CC=C1OCCOCCOCCOCCOCCOCCOCCOCCOCCOP(O)(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC1=C(CCCCCCCCC)C=CC=C1

InChI Identifier

InChI=1S/C66H119O22P/c1-3-5-7-9-11-13-15-21-63-23-17-19-25-65(63)85-59-55-81-51-47-77-43-39-73-35-31-69-27-29-71-33-37-75-41-45-79-49-53-83-57-61-87-89(67,68)88-62-58-84-54-50-80-46-42-76-38-34-72-30-28-70-32-36-74-40-44-78-48-52-82-56-60-86-66-26-20-18-24-64(66)22-16-14-12-10-8-6-4-2/h17-20,23-26H,3-16,21-22,27-62H2,1-2H3,(H,67,68)

InChI Key

BNRFIASCHNQOIV-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
2474.0 Log mg/kg [1400:4400]	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
CEDs000490		Personal care & cosmetics	Not Available
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
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	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
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

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	Probable G-protein coupled receptor 34	Q9R1K6	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.43 Applicability Domain 0.567 Statistical Significance 1.40e-04 Supporting Reference Compounds 8 E-value 1.08989
Click to view 3D structure	Putative P2Y purinoceptor 10	Q8BFU7	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.422 Applicability Domain 0.567 Statistical Significance 1.40e-04 Supporting Reference Compounds 8 E-value 1.08989
Click to view 3D structure	Probable G-protein coupled receptor 34	Q9UPC5	Humans	Predicted (SEA)	Prediction Confidence Score 0.41 Applicability Domain 0.524 Statistical Significance 1.90e-04 Supporting Reference Compounds 11 E-value 1.47914
Click to view 3D structure	Putative P2Y purinoceptor 10	O00398	Humans	Predicted (SEA)	Prediction Confidence Score 0.377 Applicability Domain 0.524 Statistical Significance 2.80e-04 Supporting Reference Compounds 10 E-value 2.17978
Click to view 3D structure	Probable G-protein coupled receptor 174	Q9BXC1	Humans	Predicted (SEA)	Prediction Confidence Score 0.355 Applicability Domain 0.524 Statistical Significance 2.40e-04 Supporting Reference Compounds 8 E-value 1.86838
Click to view 3D structure	G protein-coupled receptor 34a	Q6XCC7	Danio rerio	Predicted (SEA)	Prediction Confidence Score 0.323 Applicability Domain 0.403 Statistical Significance 2.40e-04 Supporting Reference Compounds 2 E-value 1.86838
Click to view 3D structure	G protein-coupled receptor 34b	B0S6P9	Danio rerio	Predicted (SEA)	Prediction Confidence Score 0.323 Applicability Domain 0.403 Statistical Significance 2.40e-04 Supporting Reference Compounds 2 E-value 1.86838
Click to view 3D structure	UDP-3-O-acyl-N-acetylglucosamine deacetylase	O67648	Aquifex aeolicus (strain VF5)	Predicted (SEA)	Prediction Confidence Score 0.308 Applicability Domain 0.308 Statistical Significance 0.004 Supporting Reference Compounds 1 E-value 31.2175
Click to view 3D structure	1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1	P08487	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.306 Applicability Domain 0.328 Statistical Significance 7.80e-04 Supporting Reference Compounds 3 E-value 6.07224
Click to view 3D structure	Sphingosine 1-phosphate receptor 1	P21453	Humans	Predicted (SEA)	Prediction Confidence Score 0.303 Applicability Domain 0.339 Statistical Significance 0.0081 Supporting Reference Compounds 126 E-value 62.8243
Click to view 3D structure	Sphingosine 1-phosphate receptor 3	Q99500	Humans	Predicted (SEA)	Prediction Confidence Score 0.302 Applicability Domain 0.339 Statistical Significance 0.0034 Supporting Reference Compounds 59 E-value 26.4687
Click to view 3D structure	Lysophosphatidic acid receptor 2	Q9HBW0	Humans	Predicted (SEA)	Prediction Confidence Score 0.301 Applicability Domain 0.328 Statistical Significance 0.0011 Supporting Reference Compounds 30 E-value 8.48557
Click to view 3D structure	Diacylglycerol acyltransferase/mycolyltransferase Ag85C	P9WQN9	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.3 Statistical Significance 2.90e-04 Supporting Reference Compounds 1 E-value 2.25763
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.344 Statistical Significance 0.0701 Supporting Reference Compounds 825 E-value 545.645
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.344 Statistical Significance 0.0728 Supporting Reference Compounds 793 E-value 566.976
Click to view 3D structure	Sphingosine 1-phosphate receptor 2	O95136	Humans	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.339 Statistical Significance 0.003 Supporting Reference Compounds 79 E-value 23.5883
Click to view 3D structure	Sarcoplasmic/endoplasmic reticulum calcium ATPase 3	Q64518	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.292 Applicability Domain 0.292 Low confidence Statistical Significance 0.002 Supporting Reference Compounds 1 E-value 15.8812
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.291 Applicability Domain 0.344 Statistical Significance 0.2111 Supporting Reference Compounds 1538 E-value 1643.47
Click to view 3D structure	Protein kinase C delta type	Q05655	Humans	Predicted (SEA)	Prediction Confidence Score 0.29 Applicability Domain 0.373 Statistical Significance 0.0967 Supporting Reference Compounds 681 E-value 752.491
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.289 Applicability Domain 0.344 Statistical Significance 0.1461 Supporting Reference Compounds 1130 E-value 1137.38
Click to view 3D structure	Sphingosine 1-phosphate receptor 4	O95977	Humans	Predicted (SEA)	Prediction Confidence Score 0.289 Applicability Domain 0.339 Statistical Significance 0.006 Supporting Reference Compounds 117 E-value 46.476
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P09917	Humans	Predicted (SEA)	Prediction Confidence Score 0.287 Applicability Domain 0.321 Statistical Significance 0.0176 Supporting Reference Compounds 182 E-value 137.326
Click to view 3D structure	Geranylgeranyl pyrophosphate synthase	O95749	Humans	Predicted (SEA)	Prediction Confidence Score 0.287 Applicability Domain 0.292 Low confidence Statistical Significance 6.10e-04 Supporting Reference Compounds 15 E-value 4.7488
Click to view 3D structure	Farnesyl pyrophosphate synthase	Q0GKD7	Leishmania donovani	Predicted (SEA)	Prediction Confidence Score 0.287 Applicability Domain 0.292 Low confidence Statistical Significance 5.40e-04 Supporting Reference Compounds 14 E-value 4.20386
Click to view 3D structure	Farnesyl pyrophosphate synthase	P14324	Humans	Predicted (SEA)	Prediction Confidence Score 0.287 Applicability Domain 0.292 Low confidence Statistical Significance 7.10e-04 Supporting Reference Compounds 22 E-value 5.52729