ContaminantDB: Polyethylene glycol (20) hexadecyl ether

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 05:54:00 UTC

Update Date

2016-11-09 01:15:56 UTC

Accession Number

CHEM019194

Identification

Common Name

Polyethylene glycol (20) hexadecyl ether

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Brij 52	HMDB
Brij 56	HMDB
Brij 58	HMDB
Brij-58	HMDB
Brij58	HMDB
Cetomacrogol	HMDB
Polyethylene glycol cetyl ether	HMDB
Polyethylene glycol monohexadecyl ether	HMDB
alpha-Hexadecyl-omega-hydroxypoly(oxy-1,2-ethanediyl)	HMDB
N Hexadecane polyoxyethylene glycol monether	HMDB
N-Hexadecane polyoxyethylene glycol monether	HMDB
Cetomacrogol 1000	MeSH

Chemical Formula

C₅₆H₁₁₄O₂₁

Average Molecular Mass

1123.507 g/mol

Monoisotopic Mass

1122.785 g/mol

CAS Registry Number

NOCAS_46708

IUPAC Name

3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60-icosaoxahexaheptacontan-1-ol

Traditional Name

3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60-icosaoxahexaheptacontan-1-ol

SMILES

CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

InChI Identifier

InChI=1S/C56H114O21/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-58-19-21-60-23-25-62-27-29-64-31-33-66-35-37-68-39-41-70-43-45-72-47-49-74-51-53-76-55-56-77-54-52-75-50-48-73-46-44-71-42-40-69-38-36-67-34-32-65-30-28-63-26-24-61-22-20-59-18-16-57/h57H,2-56H2,1H3

InChI Key

NLMKTBGFQGKQEV-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
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	0.00017 g/L	ALOGPS
logP	2.63	ALOGPS
logP	5.2	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	15.12	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	204.83 Å²	ChemAxon
Rotatable Bond Count	74	ChemAxon
Refractivity	298.22 m³·mol⁻¹	ChemAxon
Polarizability	143.16 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	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	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-1932222110-e751bcf5116027bb59cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-1592375523-117d2549b21f3059b9e1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-6598166463-bce708971e7c59addd67	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-6925342254-8cea409fc68c2b685fd9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f92-5739357771-171bf411eefbdf6edbbd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06tf-8334165494-b69848698f894b486d72	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dj-9611111210-d3f9c446d38749af0eb5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01vk-9100000000-bfb2866c98e4c4038acf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052e-9100000000-cc1d3a42e67966802422	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0bt9-9412111400-69c59f01d0ef53916a28	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08fr-9200121111-d493808a6fc8f45d2a95	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0nmj-9721203421-d6c756f58895438089b9	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0247630

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Cetomacrogol 1000

Chemspider ID

2006409

ChEBI ID

Not Available

PubChem Compound ID

2724259

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26.

Polyethylene glycol (20) hexadecyl ether (CHEM019194)

Structure for CHEM019194: Polyethylene glycol (20) hexadecyl ether