NAV

2-{2-[2-2-(Methoxy-Ethoxy)-Ethoxy]-Ethoxy}-Ethanol

Identification

Generic Name
2-{2-[2-2-(Methoxy-Ethoxy)-Ethoxy]-Ethoxy}-Ethanol
DrugBank Accession Number
DB04332
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 208.2521
Monoisotopic: 208.13107375
Chemical Formula
C9H20O5
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
Not Available
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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
Not Available
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
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
ZNYRFEPBTVGZDN-UHFFFAOYSA-N
InChI
InChI=1S/C9H20O5/c1-11-4-5-13-8-9-14-7-6-12-3-2-10/h10H,2-9H2,1H3
IUPAC Name
2,5,8,11-tetraoxatridecan-13-ol
SMILES
COCCOCCOCCOCCO

References

General References
Not Available
Human Metabolome Database
HMDB0062236
PubChem Compound
90263
PubChem Substance
46507833
ChemSpider
81488
ChEMBL
CHEMBL1232586
ZINC
ZINC000001580161
PDBe Ligand
ETE
PDB Entries
1mxg / 2d1g / 2g50 / 2o95 / 2vro / 2yl6 / 3b88 / 3cx4 / 3q2a / 4klx …
show 24 more

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 Solubility31.8 mg/mLALOGPS
logP-0.42ALOGPS
logP-0.71Chemaxon
logS-0.82ALOGPS
pKa (Strongest Acidic)15.12Chemaxon
pKa (Strongest Basic)-2.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area57.15 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity52.44 m3·mol-1Chemaxon
Polarizability23.96 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9274
Blood Brain Barrier+0.9105
Caco-2 permeable+0.5732
P-glycoprotein substrateSubstrate0.5535
P-glycoprotein inhibitor INon-inhibitor0.783
P-glycoprotein inhibitor IINon-inhibitor0.7193
Renal organic cation transporterNon-inhibitor0.828
CYP450 2C9 substrateNon-substrate0.7857
CYP450 2D6 substrateNon-substrate0.8293
CYP450 3A4 substrateNon-substrate0.6551
CYP450 1A2 substrateNon-inhibitor0.9272
CYP450 2C9 inhibitorNon-inhibitor0.9134
CYP450 2D6 inhibitorNon-inhibitor0.9653
CYP450 2C19 inhibitorNon-inhibitor0.9027
CYP450 3A4 inhibitorNon-inhibitor0.9669
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9838
Ames testNon AMES toxic0.8993
CarcinogenicityNon-carcinogens0.7648
BiodegradationReady biodegradable0.7562
Rat acute toxicity1.1820 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8542
hERG inhibition (predictor II)Non-inhibitor0.8125
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
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00n1-9500000000-5540aa3ac0bed8e2e9bb
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-006t-9200000000-6439d2ad81e5aa2f9d44
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-052u-9000000000-013b15d8afdc14f39207
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052k-9000000000-23f6337d81b03ca662d0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-08fr-9100000000-4c0683e7e459f897ed79
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0btc-9000000000-8eb3b94721fd91bf8131
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052b-9000000000-8f7bae33eeef0d64efb7
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]-157.0281059
predicted
DarkChem Lite v0.1.0
[M-H]-156.9503059
predicted
DarkChem Lite v0.1.0
[M-H]-156.9536059
predicted
DarkChem Lite v0.1.0
[M-H]-140.09383
predicted
DeepCCS 1.0 (2019)
[M+H]+155.7783059
predicted
DarkChem Lite v0.1.0
[M+H]+157.1325059
predicted
DarkChem Lite v0.1.0
[M+H]+156.9987059
predicted
DarkChem Lite v0.1.0
[M+H]+143.83916
predicted
DeepCCS 1.0 (2019)
[M+Na]+156.6223059
predicted
DarkChem Lite v0.1.0
[M+Na]+156.7139059
predicted
DarkChem Lite v0.1.0
[M+Na]+156.6849059
predicted
DarkChem Lite v0.1.0
[M+Na]+152.84804
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52