Chlorophetanol

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

Identification

Generic Name
Chlorophetanol
DrugBank Accession Number
DB11368
Background

Chlorophetanol is an agent known to have antifungal activities.

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 172.61
Monoisotopic: 172.0291072
Chemical Formula
C8H9ClO2
Synonyms
  • 2-(4-Chlorophenoxy)ethanol
  • 2-(4-chlorphenoxy)-ethanol
  • 2-(p-Chlorophenoxy)ethanol
  • p-Chlorophenyl glycol ether
  • p-Chlorophenyl monoglycol ether
External IDs
  • BRN 1365684
  • NSC-8133

Pharmacology

Indication

Not Available

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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

ATC Codes
D01AE06 — 2-(4-chlorphenoxy)-ethanol
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenol ethers
Sub Class
Not Available
Direct Parent
Phenol ethers
Alternative Parents
Phenoxy compounds / Chlorobenzenes / Alkyl aryl ethers / Aryl chlorides / Primary alcohols / Organochlorides / Hydrocarbon derivatives
Substituents
Alcohol / Alkyl aryl ether / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Chlorobenzene / Ether / Halobenzene / Hydrocarbon derivative / Monocyclic benzene moiety
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Q73I5T98DA
CAS number
1892-43-9
InChI Key
GEGSSUSEWOHAFE-UHFFFAOYSA-N
InChI
InChI=1S/C8H9ClO2/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4,10H,5-6H2
IUPAC Name
2-(4-chlorophenoxy)ethan-1-ol
SMILES
OCCOC1=CC=C(Cl)C=C1

References

General References
Not Available
ChemSpider
15118
ChEBI
135944
ChEMBL
CHEMBL3707367
ZINC
ZINC000001586425
Wikipedia
Chlorophetanol

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 Solubility5.2 mg/mLALOGPS
logP1.91ALOGPS
logP1.73Chemaxon
logS-1.5ALOGPS
pKa (Strongest Acidic)15.1Chemaxon
pKa (Strongest Basic)-2.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area29.46 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity43.62 m3·mol-1Chemaxon
Polarizability17.22 Å3Chemaxon
Number of Rings1Chemaxon
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-004i-3900000000-1be15c35754040547140
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004j-8900000000-73a7095fded769284037
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00b9-0900000000-242034e8688584c42148
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-2900000000-ceb7494e89e4e61d6b13
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0059-8900000000-ad600e6b8ba110805224
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00mk-9800000000-ee4878895de110ac0ede
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-003r-9600000000-dcda9f680b702524562a
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]-131.15555
predicted
DeepCCS 1.0 (2019)
[M+H]+134.98442
predicted
DeepCCS 1.0 (2019)
[M+Na]+144.19365
predicted
DeepCCS 1.0 (2019)

Drug created at February 24, 2016 20:56 / Updated at June 12, 2020 16:53