3,6,9,12,15,18,21-Heptaoxatricosan-1-ol, 23-(nonylphenoxy)- (CED0056942)

Record Information

Version

1.0

Creation Date

2016-05-19 03:38:52 UTC

Update Date

2026-08-22 10:44:52 UTC

SynCED ID

CED0056942

Secondary Accession Numbers

CHEM011446

Identification

Common Name

3,6,9,12,15,18,21-Heptaoxatricosan-1-ol, 23-(nonylphenoxy)-

Class

Small Molecule

Description

3,6,9,12,15,18,21-Heptaoxatricosan-1-ol, 23-(nonylphenoxy)- belongs to the ethers, a subclass of organooxygen compounds within the organic compounds. With an average molecular weight of 572.78 g/mol, 3,6,9,12,15,18,21-Heptaoxatricosan-1-ol, 23-(nonylphenoxy)- is a heavy molecule. It has the chemical formula C31H56O9. This compound is found in or released from antennas, categorized under electrical and electronic equipment, as well as indoor air via dust and atmospheric transport. The recorded exposure route for this substance is inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₁H₅₆O₉

Average Molecular Mass

572.780 g/mol

Monoisotopic Mass

572.392 g/mol

CAS Registry Number

27177-05-5

IUPAC Name

23-(4-nonylphenoxy)-3,6,9,12,15,18,21-heptaoxatricosan-1-ol

Traditional Name

23-(4-nonylphenoxy)-3,6,9,12,15,18,21-heptaoxatricosan-1-ol

SMILES

CCCCCCCCCC1=CC=C(OCCOCCOCCOCCOCCOCCOCCOCCO)C=C1

InChI Identifier

InChI=1S/C31H56O9/c1-2-3-4-5-6-7-8-9-30-10-12-31(13-11-30)40-29-28-39-27-26-38-25-24-37-23-22-36-21-20-35-19-18-34-17-16-33-15-14-32/h10-13,32H,2-9,14-29H2,1H3

InChI Key

XXPRRHYTDCWGRP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polyethylene glycols. These are oligomers or polymers of ethylene oxide, with the general formula (C2H4O)n (with n>=3).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Polyethylene glycols

Alternative Parents

Substituents

Polyethylene glycol
Phenoxy compound
Phenol ether
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Hydrocarbon derivative
Primary alcohol
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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

Property	Value	Source
Water Solubility	0.00022 g/L	ALOGPS
logP	3.73	ALOGPS
logP	4.87	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	15.12	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	94.07 Å²	ChemAxon
Rotatable Bond Count	32	ChemAxon
Refractivity	157.97 m³·mol⁻¹	ChemAxon
Polarizability	72.1 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-1163190000-35bdb7a5e23ae1957401	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05fr-3397440000-4b1f876165ca9abf1783	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-4290100000-65c31cd1b0fedd8afca8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00xr-2384290000-02b2090f5150fd3032b9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-1191010000-78196f441f94532de814	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-2390000000-27efcb262ba7fb1e6709	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2754.0 Log mg/kg [1500:4900]	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
CEDs000019	Indoor air?Indoor air can be a significant reservoir for synthetic chemical contaminants, which often originate from various sources within enclosed environments.	Air, dust & atmospheric transport	Not Available
CEDs000490		Personal care & cosmetics	Not Available
CEDs000506	Antennas?Antennas, commonly used in communication technologies, can be a source of synthetic chemical contamination through the materials and coatings used in their construction.	Electrical & Electronic Equipment	Not Available
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	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	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
CEDs000569	Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.	Household cleaning & consumer products	Not Available
CEDs000609	Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.	Personal care & cosmetics	Not Available
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	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
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
CEDs000738	Cooling Circuit Water?Cooling circuit water is utilized in various industrial processes to absorb and dissipate heat generated during operations.	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
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	Sarcoplasmic/endoplasmic reticulum calcium ATPase 3	Q64518	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.486 Applicability Domain 0.486 Statistical Significance 8.00e-05 Supporting Reference Compounds 1 E-value 0.622794
Click to view 3D structure	UDP-3-O-acyl-N-acetylglucosamine deacetylase	O67648	Aquifex aeolicus (strain VF5)	Predicted (SEA)	Prediction Confidence Score 0.452 Applicability Domain 0.452 Statistical Significance 2.80e-04 Supporting Reference Compounds 1 E-value 2.17978
Click to view 3D structure	Troponin C, slow skeletal and cardiac muscles	P63316	Humans	Predicted (SEA)	Prediction Confidence Score 0.442 Applicability Domain 0.442 Statistical Significance 7.00e-05 Supporting Reference Compounds 2 E-value 0.544945
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.372 Applicability Domain 0.45 Statistical Significance 0.0024 Supporting Reference Compounds 102 E-value 18.8395
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	Prediction Confidence Score 0.37 Applicability Domain 0.486 Statistical Significance 0.0092 Supporting Reference Compounds 487 E-value 71.8548
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	Prediction Confidence Score 0.37 Applicability Domain 0.486 Statistical Significance 0.0093 Supporting Reference Compounds 506 E-value 72.1662
Click to view 3D structure	Estrogen receptor	P03372	Humans	Predicted (SEA)	Prediction Confidence Score 0.366 Applicability Domain 0.486 Statistical Significance 0.0045 Supporting Reference Compounds 201 E-value 34.9543
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	Prediction Confidence Score 0.364 Applicability Domain 0.486 Statistical Significance 0.0172 Supporting Reference Compounds 593 E-value 134.056
Click to view 3D structure	Adenosine receptor A3	P0DMS8	Humans	Predicted (SEA)	Prediction Confidence Score 0.361 Applicability Domain 0.486 Statistical Significance 0.0108 Supporting Reference Compounds 391 E-value 83.9993
Click to view 3D structure	Trehalose-phosphatase	A8NS89	Brugia malayi	Predicted (SEA)	Prediction Confidence Score 0.356 Applicability Domain 0.356 Statistical Significance 1.00e-04 Supporting Reference Compounds 1 E-value 0.778492
Click to view 3D structure	Substance-K receptor	P21452	Humans	Predicted (SEA)	Prediction Confidence Score 0.355 Applicability Domain 0.486 Statistical Significance 0.0088 Supporting Reference Compounds 118 E-value 68.663
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.353 Applicability Domain 0.381 Statistical Significance 0.0197 Supporting Reference Compounds 825 E-value 153.752
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.353 Applicability Domain 0.381 Statistical Significance 0.0212 Supporting Reference Compounds 793 E-value 165.118
Click to view 3D structure	Sphingosine 1-phosphate receptor 1	P21453	Humans	Predicted (SEA)	Prediction Confidence Score 0.349 Applicability Domain 0.442 Statistical Significance 0.0028 Supporting Reference Compounds 126 E-value 22.1092
Click to view 3D structure	Sphingosine 1-phosphate receptor 3	Q99500	Humans	Predicted (SEA)	Prediction Confidence Score 0.349 Applicability Domain 0.442 Statistical Significance 0.002 Supporting Reference Compounds 59 E-value 15.7255
Click to view 3D structure	Uracil-DNA glycosylase	P13051	Humans	Predicted (SEA)	Prediction Confidence Score 0.345 Applicability Domain 0.345 Statistical Significance 1.40e-04 Supporting Reference Compounds 1 E-value 1.08989
Click to view 3D structure	Aromatase	P11511	Humans	Predicted (SEA)	Prediction Confidence Score 0.344 Applicability Domain 0.356 Statistical Significance 0.004 Supporting Reference Compounds 127 E-value 31.0618
Click to view 3D structure	Sphingosine 1-phosphate receptor 4	O95977	Humans	Predicted (SEA)	Prediction Confidence Score 0.343 Applicability Domain 0.442 Statistical Significance 0.0014 Supporting Reference Compounds 117 E-value 11.2103
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.336 Applicability Domain 0.381 Statistical Significance 0.0579 Supporting Reference Compounds 1245 E-value 450.747
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	Prediction Confidence Score 0.331 Applicability Domain 0.486 Statistical Significance 0.0351 Supporting Reference Compounds 823 E-value 273.562
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	Prediction Confidence Score 0.331 Applicability Domain 0.486 Statistical Significance 0.0181 Supporting Reference Compounds 451 E-value 141.296
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.33 Applicability Domain 0.381 Statistical Significance 0.0509 Supporting Reference Compounds 1130 E-value 396.019
Click to view 3D structure	Cytosolic phospholipase A2 beta	P0C869	Humans	Predicted (SEA)	Prediction Confidence Score 0.329 Applicability Domain 0.404 Statistical Significance 3.40e-04 Supporting Reference Compounds 4 E-value 2.64687
Click to view 3D structure	Sphingosine 1-phosphate receptor 2	O95136	Humans	Predicted (SEA)	Prediction Confidence Score 0.326 Applicability Domain 0.442 Statistical Significance 0.0013 Supporting Reference Compounds 79 E-value 10.3539
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	Prediction Confidence Score 0.325 Applicability Domain 0.486 Statistical Significance 0.0135 Supporting Reference Compounds 373 E-value 104.941