Triethylene glycol
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Identification
- Generic Name
- Triethylene glycol
- DrugBank Accession Number
- DB02327
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 150.173
Monoisotopic: 150.089208936 - Chemical Formula
- C6H14O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAcetolactate synthase, catabolic Not Available Klebsiella pneumoniae UArabinogalactan endo-1,4-beta-galactosidase Not Available Bacillus licheniformis (strain DSM 13 / ATCC 14580) UPhosphoserine aminotransferase Not Available Bacillus 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PubChem Compound
- 8172
- PubChem Substance
- 46508642
- ChemSpider
- 13835895
- 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 … show 1918 more
Clinical Trials
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
Property Value Source Water Solubility 336.0 mg/mL ALOGPS logP -1.1 ALOGPS logP -1.3 Chemaxon logS 0.35 ALOGPS pKa (Strongest Acidic) 14.82 Chemaxon pKa (Strongest Basic) -2.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 58.92 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 36.64 m3·mol-1 Chemaxon Polarizability 16.45 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8022 Blood Brain Barrier + 0.7177 Caco-2 permeable - 0.6047 P-glycoprotein substrate Non-substrate 0.5512 P-glycoprotein inhibitor I Non-inhibitor 0.871 P-glycoprotein inhibitor II Non-inhibitor 0.5686 Renal organic cation transporter Non-inhibitor 0.8556 CYP450 2C9 substrate Non-substrate 0.855 CYP450 2D6 substrate Non-substrate 0.8718 CYP450 3A4 substrate Non-substrate 0.7379 CYP450 1A2 substrate Non-inhibitor 0.9373 CYP450 2C9 inhibitor Non-inhibitor 0.9171 CYP450 2D6 inhibitor Non-inhibitor 0.9671 CYP450 2C19 inhibitor Non-inhibitor 0.9138 CYP450 3A4 inhibitor Non-inhibitor 0.9509 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9547 Ames test Non AMES toxic 0.8251 Carcinogenicity Non-carcinogens 0.7438 Biodegradation Ready biodegradable 0.6178 Rat acute toxicity 0.9772 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8496 hERG inhibition (predictor II) Non-inhibitor 0.8278
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key GC-MS Spectrum - EI-B GC-MS splash10-0002-9000000000-69330288532aa96f6801 GC-MS Spectrum - EI-B GC-MS splash10-0002-9000000000-356b5618f2119c31fc04 GC-MS Spectrum - CI-B GC-MS splash10-0udi-2900000000-b7da5de5619a9781baa6 Mass Spectrum (Electron Ionization) MS splash10-0002-9000000000-87679d12d0cd990ab32c Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available 1H NMR Spectrum 1D NMR Not Applicable 13C NMR Spectrum 1D NMR Not Applicable
Targets

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1. DetailsAcetolactate 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
- 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
3. DetailsPhosphoserine 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