Poly(oxy-1,2-ethanediyl), .alpha.-(4-nonylphenyl)-.omega.-hydroxy- (CED0053823)

Record Information

Version

1.0

Creation Date

2016-05-19 03:37:06 UTC

Update Date

2026-05-14 18:25:23 UTC

Accession Number

CHEM011336

Identification

Common Name

Poly(oxy-1,2-ethanediyl), .alpha.-(4-nonylphenyl)-.omega.-hydroxy-

Class

Small Molecule

Description

Poly(oxy-1,2-ethanediyl),.alpha.-(4-nonylphenyl)-.omega.-hydroxy- belongs to the ethers, a subclass of organooxygen compounds within the organic compounds. With an average molecular weight of 616.82 g/mol, Poly(oxy-1,2-ethanediyl),.alpha.-(4-nonylphenyl)-.omega.-hydroxy- is a heavy molecule. This organic oxygen compound has the chemical formula C33H60O10. The substance is found in or released from 19 recorded sources. Within the category of electrical and electronic equipment, it is associated with antennas, communication cables or conductors, electric switches, microphones, and colour television systems. It is also present in household cleaning and consumer products, including soap dispensers, cigar cigarettes, tobacco pipes, pipe accessories, and non electric simulated smoking devices. In the context of building and construction, the compound is found in roofs, ceilings, and fencing. Additionally, it is recorded in indoor air as part of air, dust, and atmospheric transport, and is linked to the processing of meats within food, food processing, and cookware. The recorded route of exposure for this compound is inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
26-(Nonylphenoxy)-3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol	ChEBI
Nonaethylene glycol mono(nonylphenyl) ether	ChEBI
Nonaethylene glycol nonylphenyl ether	ChEBI
Nonoxynol 9	ChEBI
Nonylphenol octa(oxyethylene) ethanol	ChEBI
p-Nonylphenyl polyethylene glycol ether	ChEBI
PEG-9 nonyl phenyl ether	ChEBI
Polyoxyethylene (9) nonyl phenyl ether	ChEBI
Tergitol NP9	ChEBI
N-9	HMDB
Advantage-S	HMDB
Nonoxinol mertz brand	HMDB
Nonylphenoxypolyethoxyethanol	HMDB
Nonylphenoxypolyethoxyethanols	HMDB
Oval, patentex	HMDB
Advantage S	HMDB
Emulgen 911	HMDB
Mertz brand OF nonoxinol	HMDB
Nonoxinols	HMDB
Delfen cream	HMDB
Emulgin 913	HMDB
Nonoxinol	HMDB
Nonoxynol	HMDB
Nonoxynol, 1(4)-sulfate, sodium salt	HMDB
Nonoxynol, 4-sulfate, ammonium salt	HMDB
Nonoxynols	HMDB
Patentex oval	HMDB
Delfen creams	HMDB
Nonoxynol-9	MeSH

Chemical Formula

C₃₃H₆₀O₁₀

Average Molecular Mass

616.824 g/mol

Monoisotopic Mass

616.419 g/mol

CAS Registry Number

26027-38-3

IUPAC Name

26-(4-nonylphenoxy)-3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol

Traditional Name

26-(4-nonylphenoxy)-3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol

SMILES

CCCCCCCCCC1=CC=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)C=C1

InChI Identifier

InChI=1S/C33H60O10/c1-2-3-4-5-6-7-8-9-32-10-12-33(13-11-32)43-31-30-42-29-28-41-27-26-40-25-24-39-23-22-38-21-20-37-19-18-36-17-16-35-15-14-34/h10-13,34H,2-9,14-31H2,1H3

InChI Key

FBWNMEQMRUMQSO-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

tergitol (CHEBI:53775 )

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	0.00021 g/L	ALOGPS
logP	3.49	ALOGPS
logP	4.82	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	15.12	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	103.3 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	169.01 m³·mol⁻¹	ChemAxon
Polarizability	77.07 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 GC-MS	Predicted GC-MS Spectrum	splash10-004l-2297650000-f45e05e61aae9a285a24	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0fkc-2489841000-5b7e2364df078f967054	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-1175229000-2ab5c9bbb0e11c4ebde9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fdk-3298361000-5c78baa66fa61b58b1bb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-5292130000-9efad90b08486f00b156	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-2396237000-a78293555df13a376ba6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-1191000000-75f15700fe3ea4c82581	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-2390000000-0e28041c7320a24d5594	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014j-9212025000-b23db3ab5c67685d3077	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0292-9100112000-2986b11d5943bb4b30a5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-9200000000-eb029ba675072da81535	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0cdi-9731021000-2f53a95d63aedc4ae390	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0bt9-9322231000-004f747cb905ac9a2fdb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-07be-7940000000-ef6989aa23af8f4fe29b	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2736.0	Log mg/kg	[1500:4900]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
19	Indoor air	Air, dust & atmospheric transport	Not Available
233	Brushes	Personal care & cosmetics	Not Available
490		Personal care & cosmetics	Not Available
495	Ceilings	Building & Construction	Not Available
496	Fencing	Building & Construction	Not Available
499	Roofs	Building & Construction	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
509	Colour Television Systems	Electrical & Electronic Equipment	Not Available
510	Communication Cables Or Conductors	Electrical & Electronic Equipment	Not Available
517	Electric Switches	Electrical & Electronic Equipment	Not Available
528	Microphones	Electrical & Electronic Equipment	Not Available
531	Relays	Electrical & Electronic Equipment	Not Available
535	Superconducting Magnets And Superconducting Coils	Electrical & Electronic Equipment	Not Available
536	Superconductive Or Hyperconductive Conductors Cables Or Transmission Lines	Electrical & Electronic Equipment	Not Available
539	Video Games	Electrical & Electronic Equipment	Not Available
552	Processing Meats	Food, food processing & cookware	Not Available
556	Cigar Cigarettes	Household cleaning & consumer products	Not Available
559	Non Electric Simulated Smoking Devices	Household cleaning & consumer products	Not Available
562	Pipe Accessories	Household cleaning & consumer products	Not Available
564	Soap Dispensers	Household cleaning & consumer products	Not Available
566	Tobacco Pipes	Household cleaning & consumer products	Not Available
578	Making Cigars	Industrial manufacturing & chemical processing	Not Available
579	Manufacture Of Iron Or Steel	Industrial manufacturing & chemical processing	Not Available
581	Paper Making Machines	Industrial manufacturing & chemical processing	Not Available
597	Chemosterilants	Agriculture & land management	Not Available
602	Molluscicides	Agriculture & land management	Not Available
604	Pest Attractants	Agriculture & land management	Not Available
607	Rodenticides(1)	Agriculture & land management	Not Available
608	Rodenticides	Agriculture & land management	Not Available
612	Body Washing Or Cleaning Implements	Personal care & cosmetics	Not Available
613	Depilatories	Personal care & cosmetics	Not Available
630	Toys	Recreation & sports surfaces	Not Available
638	Decorating Textiles	Textiles, leather & furnishings	Not Available
641	Foam Dyeing	Textiles, leather & furnishings	Not Available
643	Headwear	Textiles, leather & furnishings	Not Available
650	Purses Luggage Hand Bags	Textiles, leather & furnishings	Not Available
657	Surface Finishing Of Leather	Textiles, leather & furnishings	Not Available
659	Transfer Printing	Textiles, leather & furnishings	Not Available
661	Umbrellas	Textiles, leather & furnishings	Not Available

Pathways

1 pathway

Nonoxynol-9 Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Sarcoplasmic/endoplasmic reticulum calcium ATPase 3	Q64518	Mus musculus	Predicted (SEA)	0.622794
Click to view 3D structure	UDP-3-O-acyl-N-acetylglucosamine deacetylase	O67648	Aquifex aeolicus (strain VF5)	Predicted (SEA)	2.17978
Click to view 3D structure	Troponin C, slow skeletal and cardiac muscles	P63316	Humans	Predicted (SEA)	0.544945
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	18.8395
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	71.8548
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	72.1662
Click to view 3D structure	Estrogen receptor	P03372	Humans	Predicted (SEA)	34.9543
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	134.056
Click to view 3D structure	Adenosine receptor A3	P0DMS8	Humans	Predicted (SEA)	83.9993
Click to view 3D structure	Trehalose-phosphatase	A8NS89	Brugia malayi	Predicted (SEA)	0.778492
Click to view 3D structure	Substance-K receptor	P21452	Humans	Predicted (SEA)	68.663
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	153.752
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	165.118
Click to view 3D structure	Sphingosine 1-phosphate receptor 1	P21453	Humans	Predicted (SEA)	22.1092
Click to view 3D structure	Sphingosine 1-phosphate receptor 3	Q99500	Humans	Predicted (SEA)	15.7255
Click to view 3D structure	Uracil-DNA glycosylase	P13051	Humans	Predicted (SEA)	1.08989
Click to view 3D structure	Aromatase	P11511	Humans	Predicted (SEA)	31.0618
Click to view 3D structure	Sphingosine 1-phosphate receptor 4	O95977	Humans	Predicted (SEA)	11.2103
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	450.747
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	273.562
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	141.296
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	396.019
Click to view 3D structure	Cytosolic phospholipase A2 beta	P0C869	Humans	Predicted (SEA)	2.64687
Click to view 3D structure	Sphingosine 1-phosphate receptor 2	O95136	Humans	Predicted (SEA)	10.3539
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	104.941