Chlorophetanol
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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
- 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
- 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
- External Links
- ChemSpider
- 15118
- ChEBI
- 135944
- ChEMBL
- CHEMBL3707367
- ZINC
- ZINC000001586425
- Wikipedia
- Chlorophetanol
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 5.2 mg/mL ALOGPS logP 1.91 ALOGPS logP 1.73 Chemaxon logS -1.5 ALOGPS pKa (Strongest Acidic) 15.1 Chemaxon pKa (Strongest Basic) -2.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 29.46 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 43.62 m3·mol-1 Chemaxon Polarizability 17.22 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-004i-3900000000-1be15c35754040547140 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004j-8900000000-73a7095fded769284037 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00b9-0900000000-242034e8688584c42148 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-2900000000-ceb7494e89e4e61d6b13 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0059-8900000000-ad600e6b8ba110805224 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00mk-9800000000-ee4878895de110ac0ede Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-003r-9600000000-dcda9f680b702524562a Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 131.15555 predictedDeepCCS 1.0 (2019) [M+H]+ 134.98442 predictedDeepCCS 1.0 (2019) [M+Na]+ 144.19365 predictedDeepCCS 1.0 (2019)
Drug created at February 24, 2016 20:56 / Updated at June 12, 2020 16:53