Identification
NameTriethylene glycol
Accession NumberDB02327  (EXPT02598)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNII3P5SU53360
CAS number112-27-6
WeightAverage: 150.173
Monoisotopic: 150.089208936
Chemical FormulaC6H14O4
InChI KeyZIBGPFATKBEMQZ-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
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Acetolactate synthase, catabolicProteinunknownNot AvailableKlebsiella pneumoniaeP27696 details
Arabinogalactan endo-1,4-beta-galactosidaseProteinunknownNot AvailableBacillus licheniformis (strain DSM 13 / ATCC 14580)Q65CX5 details
Phosphoserine aminotransferaseProteinunknownNot AvailableBacillus alcalophilusQ9RME2 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-Bsplash10-0002-9000000000-69330288532aa96f6801View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0002-9000000000-356b5618f2119c31fc04View in MoNA
GC-MSGC-MS Spectrum - CI-Bsplash10-0udi-2900000000-b7da5de5619a9781baa6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
MSMass Spectrum (Electron Ionization)splash10-0002-9000000000-87679d12d0cd990ab32cView in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
Taxonomy
DescriptionThis 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).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentPolyethylene glycols
Alternative ParentsPrimary alcohols / Hydrocarbon derivatives
SubstituentsPolyethylene glycol / Hydrocarbon derivative / Primary alcohol / Alcohol / Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptorsprimary alcohol, diol, poly(ethylene glycol) (CHEBI:44926 )

Targets

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. [PubMed:17139284 ]
  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. [PubMed:17016423 ]
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
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 on June 13, 2005 07:24 / Updated on September 01, 2017 10:50