NAV

Triethylene glycol

Identification

Generic Name
Triethylene glycol
DrugBank Accession Number
DB02327
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 150.173
Monoisotopic: 150.089208936
Chemical Formula
C6H14O4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UAcetolactate synthase, catabolicNot AvailableKlebsiella pneumoniae
UArabinogalactan endo-1,4-beta-galactosidaseNot AvailableBacillus licheniformis (strain DSM 13 / ATCC 14580)
UPhosphoserine aminotransferaseNot AvailableBacillus alcalophilus
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound 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
Primary alcohols / Hydrocarbon derivatives
Substituents
Alcohol / Aliphatic acyclic compound / Hydrocarbon derivative / Polyethylene glycol / Primary alcohol
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
primary alcohol, diol, poly(ethylene glycol) (CHEBI:44926)
Affected organisms
Not Available

Chemical Identifiers

UNII
3P5SU53360
CAS number
112-27-6
InChI Key
ZIBGPFATKBEMQZ-UHFFFAOYSA-N
InChI
InChI=1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2
IUPAC Name
2-[2-(2-hydroxyethoxy)ethoxy]ethan-1-ol
SMILES
OCCOCCOCCO

References

General References
Not Available
PubChem Compound
8172
PubChem Substance
46508642
ChemSpider
13835895
RxNav
1368702
ChEBI
44926
ChEMBL
CHEMBL1235259
ZINC
ZINC000001690436
PDBe Ligand
PGE
Wikipedia
Triethylene_glycol
PDB Entries
1a9z / 1ksf / 1lrj / 1lrk / 1lrl / 1mzo / 1o26 / 1o28 / 1ozh / 1pjq …
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Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility336.0 mg/mLALOGPS
logP-1.1ALOGPS
logP-1.3Chemaxon
logS0.35ALOGPS
pKa (Strongest Acidic)14.82Chemaxon
pKa (Strongest Basic)-2.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area58.92 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity36.64 m3·mol-1Chemaxon
Polarizability16.45 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8022
Blood Brain Barrier+0.7177
Caco-2 permeable-0.6047
P-glycoprotein substrateNon-substrate0.5512
P-glycoprotein inhibitor INon-inhibitor0.871
P-glycoprotein inhibitor IINon-inhibitor0.5686
Renal organic cation transporterNon-inhibitor0.8556
CYP450 2C9 substrateNon-substrate0.855
CYP450 2D6 substrateNon-substrate0.8718
CYP450 3A4 substrateNon-substrate0.7379
CYP450 1A2 substrateNon-inhibitor0.9373
CYP450 2C9 inhibitorNon-inhibitor0.9171
CYP450 2D6 inhibitorNon-inhibitor0.9671
CYP450 2C19 inhibitorNon-inhibitor0.9138
CYP450 3A4 inhibitorNon-inhibitor0.9509
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9547
Ames testNon AMES toxic0.8251
CarcinogenicityNon-carcinogens0.7438
BiodegradationReady biodegradable0.6178
Rat acute toxicity0.9772 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8496
hERG inhibition (predictor II)Non-inhibitor0.8278
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - EI-BGC-MSsplash10-0002-9000000000-69330288532aa96f6801
GC-MS Spectrum - EI-BGC-MSsplash10-0002-9000000000-356b5618f2119c31fc04
GC-MS Spectrum - CI-BGC-MSsplash10-0udi-2900000000-b7da5de5619a9781baa6
Mass Spectrum (Electron Ionization)MSsplash10-0002-9000000000-87679d12d0cd990ab32c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-b71c4f5f660e3daf1f4e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03du-9000000000-8867d02b53b471741de1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052b-9000000000-6dc6ae9ac9e8c2f51c96
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ox-9000000000-7d547a8ccc7c117c277b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-9000000000-c79aecbeb181969a32c2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-002b-9000000000-8ffb945c1743fe34a62c
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-134.6849008
predicted
DarkChem Lite v0.1.0
[M-H]-134.6281008
predicted
DarkChem Lite v0.1.0
[M-H]-130.21599
predicted
DeepCCS 1.0 (2019)
[M+H]+135.1464008
predicted
DarkChem Lite v0.1.0
[M+H]+136.4663008
predicted
DarkChem Lite v0.1.0
[M+H]+133.21825
predicted
DeepCCS 1.0 (2019)
[M+Na]+133.9093008
predicted
DarkChem Lite v0.1.0
[M+Na]+133.8405008
predicted
DarkChem Lite v0.1.0
[M+Na]+141.73573
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Acetolactate synthase, catabolic
Kind
Protein
Organism
Klebsiella pneumoniae
Pharmacological action
Unknown
General Function
Thiamine pyrophosphate binding
Specific Function
Not Available
Gene Name
budB
Uniprot ID
P27696
Uniprot Name
Acetolactate synthase, catabolic
Molecular Weight
60337.52 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
Details2. Arabinogalactan endo-1,4-beta-galactosidase
Kind
Protein
Organism
Bacillus licheniformis (strain DSM 13 / ATCC 14580)
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Hydrolyzes the beta-1,4-galactan linkages of arabinogalactan type I, a pectic substance found in plants such as soybeans.
Gene Name
ganB
Uniprot ID
Q65CX5
Uniprot Name
Arabinogalactan endo-beta-1,4-galactanase
Molecular Weight
46224.425 Da
Details3. Phosphoserine aminotransferase
Kind
Protein
Organism
Bacillus alcalophilus
Pharmacological action
Unknown
General Function
Pyridoxal phosphate binding
Specific Function
Catalyzes the reversible conversion of 3-phosphohydroxypyruvate to phosphoserine and of 3-hydroxy-2-oxo-4-phosphonooxybutanoate to phosphohydroxythreonine.
Gene Name
serC
Uniprot ID
Q9RME2
Uniprot Name
Phosphoserine aminotransferase
Molecular Weight
40334.61 Da

Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:15