NAV

Ethoxyquin

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Ethoxyquin
DrugBank Accession Number
DB16866
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 217.312
Monoisotopic: 217.146664236
Chemical Formula
C14H19NO
Synonyms
  • 6-Ethoxy-2,2,4-trimethyl-1,2-dihydroquinoline
External IDs
  • NSC-6795
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
9T1410R4OR
CAS number
91-53-2
InChI Key
DECIPOUIJURFOJ-UHFFFAOYSA-N
InChI
InChI=1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3
IUPAC Name
6-ethoxy-2,2,4-trimethyl-1,2-dihydroquinoline
SMILES
CCOC1=CC2=C(NC(C)(C)C=C2C)C=C1

References

General References
Not Available
Human Metabolome Database
HMDB0039531
ChemSpider
3177
RxNav
1314354
ChEBI
77323
ChEMBL
CHEMBL172064
ZINC
ZINC000003872521
Wikipedia
Ethoxyquin

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

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

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.247 mg/mLALOGPS
logP4.01ALOGPS
logP3Chemaxon
logS-2.9ALOGPS
pKa (Strongest Basic)5.15Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area21.26 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity69.68 m3·mol-1Chemaxon
Polarizability25.93 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0190000000-bf23040226940b069aef
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0290000000-614a2851c85d17895434
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0970000000-dbaefdf2117a1eae33df
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-47df09345e5f6757742d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0089-0900000000-3044cea72d426dfcdcb3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-868e8439e6be68476d57
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]-162.0574624
predicted
DarkChem Lite v0.1.0
[M-H]-151.9910507
predicted
DarkChem Lite v0.1.0
[M-H]-162.3667624
predicted
DarkChem Lite v0.1.0
[M-H]-153.37392
predicted
DeepCCS 1.0 (2019)
[M+H]+162.6663624
predicted
DarkChem Lite v0.1.0
[M+H]+155.0654837
predicted
DarkChem Lite v0.1.0
[M+H]+162.9825624
predicted
DarkChem Lite v0.1.0
[M+H]+155.73189
predicted
DeepCCS 1.0 (2019)
[M+Na]+162.2593624
predicted
DarkChem Lite v0.1.0
[M+Na]+165.2695636
predicted
DarkChem Lite v0.1.0
[M+Na]+161.82504
predicted
DeepCCS 1.0 (2019)

Drug created at July 26, 2022 18:07 / Updated at December 01, 2022 11:31