Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-08-01 02:20:27 UTC

Update Date

2023-02-21 17:31:18 UTC

HMDB ID

HMDB0094708

Secondary Accession Numbers

HMDB94708

Metabolite Identification

Common Name

Tetraethylene glycol

Description

Tetraethylene glycol, also known as 2,2’-[oxybis(2,1-ethanediyloxy)]bisethanol or 3,6,9-trioxaundecan-1,11-diol, is classified as a member of the polyethylene glycols. It is an industrial solvent/chemical with a higher boiling point and lower volatility than the lower ethylene glycols. It is especially useful in polyester resins and as a plasticizer. Tetraethylene glycol is also used as a chemical intermediate and as a solvent in the production of inks and dyes. It is often used as a process solvent in hydrocarbon purification processes and as a coupling agent in the production of textile lubricants and formulations. Tetraethylene glycol is a non-carcinogenic (not listed by IARC) potentially toxic compound. (ChemoSummarizer)

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0094708
     RDKit          3D
Tetraethylene glycol
 31 30  0  0  0  0  0  0  0  0999 V2000
    4.5853    1.5500    1.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8710    0.9291   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2668   -0.4582   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950   -0.3212    0.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584   -1.5765    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825   -1.4249    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1773   -0.6743   -0.7805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044   -0.6401   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785    0.1473   -1.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3191    0.1724   -1.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5534    0.7494    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0539    0.7778    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7517    1.5034   -0.5548 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0914    2.4073    1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4769    1.4814   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9749    0.8468   -0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408   -0.9715   -1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7283   -1.0475    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481   -2.1710   -0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6495   -2.1106    0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3003   -2.4141    0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158   -0.8768    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331   -1.6487   -0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118   -0.0992    0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8477   -0.2396   -2.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6507    1.2295   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1816    1.7929    0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1344    0.1398    0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2350    1.2404    1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4551   -0.2561    0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5517    1.9626   -0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
M  END

HMDB0094708
     RDKit          3D
Tetraethylene glycol
 31 30  0  0  0  0  0  0  0  0999 V2000
    4.5853    1.5500    1.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8710    0.9291   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2668   -0.4582   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950   -0.3212    0.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584   -1.5765    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825   -1.4249    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1773   -0.6743   -0.7805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044   -0.6401   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785    0.1473   -1.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3191    0.1724   -1.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5534    0.7494    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0539    0.7778    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7517    1.5034   -0.5548 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0914    2.4073    1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4769    1.4814   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9749    0.8468   -0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408   -0.9715   -1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7283   -1.0475    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481   -2.1710   -0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6495   -2.1106    0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3003   -2.4141    0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158   -0.8768    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331   -1.6487   -0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118   -0.0992    0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8477   -0.2396   -2.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6507    1.2295   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1816    1.7929    0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1344    0.1398    0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2350    1.2404    1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4551   -0.2561    0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5517    1.9626   -0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  O   UNK     0      10.216   7.438   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      14.217   6.668   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      18.218   7.438   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      22.219   6.668   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      26.221   7.438   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0094708
HETATM    1  O1  UNL     1       4.585   1.550   1.120  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.871   0.929  -0.098  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.267  -0.458  -0.117  1.00  0.00           C  
HETATM    4  O2  UNL     1       2.895  -0.321   0.043  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.258  -1.576   0.035  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.782  -1.425   0.207  1.00  0.00           C  
HETATM    7  O3  UNL     1       0.177  -0.674  -0.780  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.204  -0.640  -0.453  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.979   0.147  -1.451  1.00  0.00           C  
HETATM   10  O4  UNL     1      -3.319   0.172  -1.135  1.00  0.00           O  
HETATM   11  C7  UNL     1      -3.553   0.749   0.104  1.00  0.00           C  
HETATM   12  C8  UNL     1      -5.054   0.778   0.387  1.00  0.00           C  
HETATM   13  O5  UNL     1      -5.752   1.503  -0.555  1.00  0.00           O  
HETATM   14  H1  UNL     1       5.091   2.407   1.136  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.477   1.481  -0.958  1.00  0.00           H  
HETATM   16  H3  UNL     1       5.975   0.847  -0.246  1.00  0.00           H  
HETATM   17  H4  UNL     1       4.541  -0.971  -1.053  1.00  0.00           H  
HETATM   18  H5  UNL     1       4.728  -1.048   0.708  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.548  -2.171  -0.841  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.650  -2.111   0.927  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.300  -2.414   0.229  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.616  -0.877   1.172  1.00  0.00           H  
HETATM   23  H10 UNL     1      -1.633  -1.649  -0.362  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.212  -0.099   0.538  1.00  0.00           H  
HETATM   25  H12 UNL     1      -1.848  -0.240  -2.488  1.00  0.00           H  
HETATM   26  H13 UNL     1      -1.651   1.229  -1.483  1.00  0.00           H  
HETATM   27  H14 UNL     1      -3.182   1.793   0.169  1.00  0.00           H  
HETATM   28  H15 UNL     1      -3.134   0.140   0.954  1.00  0.00           H  
HETATM   29  H16 UNL     1      -5.235   1.240   1.379  1.00  0.00           H  
HETATM   30  H17 UNL     1      -5.455  -0.256   0.434  1.00  0.00           H  
HETATM   31  H18 UNL     1      -6.552   1.963  -0.178  1.00  0.00           H  
CONECT    1    2   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8
CONECT    8    9   23   24
CONECT    9   10   25   26
CONECT   10   11
CONECT   11   12   27   28
CONECT   12   13   29   30
CONECT   13   31
END

HMDB0094708
     RDKit          3D
Tetraethylene glycol
 31 30  0  0  0  0  0  0  0  0999 V2000
    4.5853    1.5500    1.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8710    0.9291   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2668   -0.4582   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950   -0.3212    0.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584   -1.5765    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825   -1.4249    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1773   -0.6743   -0.7805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044   -0.6401   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785    0.1473   -1.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3191    0.1724   -1.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5534    0.7494    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0539    0.7778    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7517    1.5034   -0.5548 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0914    2.4073    1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4769    1.4814   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9749    0.8468   -0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408   -0.9715   -1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7283   -1.0475    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481   -2.1710   -0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6495   -2.1106    0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3003   -2.4141    0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158   -0.8768    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331   -1.6487   -0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118   -0.0992    0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8477   -0.2396   -2.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6507    1.2295   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1816    1.7929    0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1344    0.1398    0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2350    1.2404    1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4551   -0.2561    0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5517    1.9626   -0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2,2'-[Oxybis(2,1-ethanediyloxy)]bisethanol	ChEBI
2,2'-[Oxybis(2,1-ethanediyloxy)]diethanol	ChEBI
2-(2-[2-(2-Hydroxyethoxy)ethoxy]ethoxy)ethanol	ChEBI
3,6,9-Trioxaundecan-1,11-diol	ChEBI
3,6,9-Trioxaundecane-1,11-diol	ChEBI
PEG-4	ChEBI
Glycofurol	HMDB
Tetrahydrofurfuryl alcohol polyethylene glycol ether	HMDB
Tetraglycol	HMDB
Chromophore el	HMDB

Chemical Formula

C₈H₁₈O₅

Average Molecular Weight

194.2255

Monoisotopic Molecular Weight

194.115423686

IUPAC Name

2-{2-[2-(2-hydroxyethoxy)ethoxy]ethoxy}ethan-1-ol

Traditional Name

tetraethylene glycol

CAS Registry Number

Not Available

SMILES

OCCOCCOCCOCCO

InChI Identifier

InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2

InChI Key

UWHCKJMYHZGTIT-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

poly(ethylene glycol) (CHEBI:44920 )

Ontology

Not Available

Feces (PMID: 27275383)

Cellular substructure

Cytoplasm (HMDB: HMDB0094708)
Extracellular (HMDB: HMDB0094708)

Source

Exogenous

Exogenous (HMDB: HMDB0094708)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.98	ALOGPS
logP	-1.3	ChemAxon
logS	-0.26	ALOGPS
pKa (Strongest Acidic)	14.82	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	68.15 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	47.68 m³·mol⁻¹	ChemAxon
Polarizability	21.77 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	145.101	31661259
DarkChem	[M-H]-	141.018	31661259
DeepCCS	[M+H]+	140.49	30932474
DeepCCS	[M-H]-	137.042	30932474
DeepCCS	[M-2H]-	174.035	30932474
DeepCCS	[M+Na]+	149.347	30932474
AllCCS	[M+H]+	141.7	32859911
AllCCS	[M+H-H2O]+	138.3	32859911
AllCCS	[M+NH4]+	144.9	32859911
AllCCS	[M+Na]+	145.8	32859911
AllCCS	[M-H]-	146.3	32859911
AllCCS	[M+Na-2H]-	148.0	32859911
AllCCS	[M+HCOO]-	149.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.92 minutes	32390414
Predicted by Siyang on May 30, 2022	8.9408 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.43 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1154.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	218.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	95.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	155.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	42.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	220.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	276.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	234.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	627.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	121.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	794.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	196.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	180.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	375.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	259.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	274.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tetraethylene glycol	OCCOCCOCCOCCO	2416.2	Standard polar	33892256
Tetraethylene glycol	OCCOCCOCCOCCO	1517.9	Standard non polar	33892256
Tetraethylene glycol	OCCOCCOCCOCCO	1498.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tetraethylene glycol,1TMS,isomer #1	C[Si](C)(C)OCCOCCOCCOCCO	1639.4	Semi standard non polar	33892256
Tetraethylene glycol,2TMS,isomer #1	C[Si](C)(C)OCCOCCOCCOCCO[Si](C)(C)C	1763.7	Semi standard non polar	33892256
Tetraethylene glycol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCOCCOCCOCCO	1874.8	Semi standard non polar	33892256
Tetraethylene glycol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCOCCOCCOCCO[Si](C)(C)C(C)(C)C	2198.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tetraethylene glycol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00o9-9700000000-c158b668d11142b00a4e	2017-09-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetraethylene glycol GC-MS (2 TMS) - 70eV, Positive	splash10-0h9d-4910000000-bec1f43ffb20d9d9f5b0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetraethylene glycol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0002-9000000000-9829028fc8731663a1d1	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetraethylene glycol 10V, Positive-QTOF	splash10-0002-1900000000-d239716fe4aca4949293	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetraethylene glycol 20V, Positive-QTOF	splash10-0002-5900000000-1bf82d632771e7bde07d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetraethylene glycol 40V, Positive-QTOF	splash10-0002-9100000000-53d35e54fd635973a0ac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetraethylene glycol 10V, Negative-QTOF	splash10-0006-1900000000-ead4445887b4ed8f64ad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetraethylene glycol 20V, Negative-QTOF	splash10-0006-4900000000-6d7e096605b1425a2035	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetraethylene glycol 40V, Negative-QTOF	splash10-08fu-9300000000-653d062d8f97cfd95638	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetraethylene glycol 10V, Positive-QTOF	splash10-01w1-9100000000-72e6aceae6438e833975	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetraethylene glycol 20V, Positive-QTOF	splash10-06rb-9000000000-5d9b4523977670d6d08c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetraethylene glycol 40V, Positive-QTOF	splash10-0002-9000000000-c2934e3622d22eb9008a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetraethylene glycol 10V, Negative-QTOF	splash10-06r6-9800000000-fac36f7e3a81977af8ac	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetraethylene glycol 20V, Negative-QTOF	splash10-0btc-9300000000-e207518affbb249e6a96	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetraethylene glycol 40V, Negative-QTOF	splash10-06r6-9000000000-daf696a63f3f4e1b68f1	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	27275383	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

Colorectal cancer
Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

DB02575

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Polyethylene glycol

METLIN ID

Not Available

PubChem Compound

8200

PDB ID

Not Available

ChEBI ID

44920

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Tetraethylene glycol (HMDB0094708)

MOL for HMDB0094708 (Tetraethylene glycol)

3D MOL for HMDB0094708 (Tetraethylene glycol)

3D SDF for HMDB0094708 (Tetraethylene glycol)

3D-SDF for HMDB0094708 (Tetraethylene glycol)

PDB for HMDB0094708 (Tetraethylene glycol)

3D PDB for HMDB0094708 (Tetraethylene glycol)

SMILES for HMDB0094708 (Tetraethylene glycol)

INCHI for HMDB0094708 (Tetraethylene glycol)

Structure for HMDB0094708 (Tetraethylene glycol)

3D Structure for HMDB0094708 (Tetraethylene glycol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra