Identification
- Generic Name
- Trifluoroethanol
- DrugBank Accession Number
- DB03226
- Background
A non-aqueous co-solvent that serves as tool to study protein folding. It is also used in various pharmaceutical, chemical and engineering applications.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Trifluoroethanol (DB03226)
- Weight
- Average: 100.0398
Monoisotopic: 100.013599333 - Chemical Formula
- C2H3F3O
- Synonyms
- 2,2,2-trifluoroethanol
- 2,2,2-trifluoroethyl alcohol
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAlcohol dehydrogenase 1C Not Available Humans UGTPase HRas Not Available Humans UAlcohol dehydrogenase Not Available Geobacillus stearothermophilus - 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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as fluorohydrins. These are alcohols substituted by a fluorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups.
- Kingdom
- Organic compounds
- Super Class
- Organohalogen compounds
- Class
- Halohydrins
- Sub Class
- Fluorohydrins
- Direct Parent
- Fluorohydrins
- Alternative Parents
- Primary alcohols / Organofluorides / Hydrocarbon derivatives / Alkyl fluorides
- Substituents
- Alcohol / Aliphatic acyclic compound / Alkyl fluoride / Alkyl halide / Fluorohydrin / Hydrocarbon derivative / Organic oxygen compound / Organofluoride / Organooxygen compound / Primary alcohol
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- fluoroalcohol (CHEBI:42330)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 8T8I76KYF1
- CAS number
- 75-89-8
- InChI Key
- RHQDFWAXVIIEBN-UHFFFAOYSA-N
- InChI
- InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2
- IUPAC Name
- 2,2,2-trifluoroethan-1-ol
- SMILES
- OCC(F)(F)F
References
- Synthesis Reference
Gary W. Astrologes, "Process for the preparation of trifluoroethanol." U.S. Patent US4434297, issued January, 1953.
US4434297- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0059596
- PubChem Compound
- 6409
- PubChem Substance
- 46505995
- ChemSpider
- 21106169
- ChEBI
- 42330
- ChEMBL
- CHEMBL116675
- ZINC
- ZINC000003860799
- PDBe Ligand
- ETF
- Wikipedia
- 2,2,2-Trifluoroethanol
- PDB Entries
- 1a71 / 1axe / 1axg / 1p2s / 1rjw / 1sby / 1yl1 / 2fog / 2foh / 2nud … show 32 more
Clinical Trials
- Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count
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 55.8 mg/mL ALOGPS logP 0.61 ALOGPS logP 0.44 Chemaxon logS -0.25 ALOGPS pKa (Strongest Acidic) 11.49 Chemaxon pKa (Strongest Basic) -4.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 20.23 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 13.71 m3·mol-1 Chemaxon Polarizability 5.61 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9937 Blood Brain Barrier + 0.9909 Caco-2 permeable + 0.6161 P-glycoprotein substrate Non-substrate 0.8908 P-glycoprotein inhibitor I Non-inhibitor 0.9563 P-glycoprotein inhibitor II Non-inhibitor 0.8165 Renal organic cation transporter Non-inhibitor 0.9071 CYP450 2C9 substrate Non-substrate 0.8386 CYP450 2D6 substrate Non-substrate 0.8613 CYP450 3A4 substrate Non-substrate 0.7743 CYP450 1A2 substrate Non-inhibitor 0.5928 CYP450 2C9 inhibitor Non-inhibitor 0.8426 CYP450 2D6 inhibitor Non-inhibitor 0.9407 CYP450 2C19 inhibitor Non-inhibitor 0.6912 CYP450 3A4 inhibitor Non-inhibitor 0.907 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9294 Ames test Non AMES toxic 0.55 Carcinogenicity Carcinogens 0.6797 Biodegradation Not ready biodegradable 0.8476 Rat acute toxicity 2.1031 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.966 hERG inhibition (predictor II) Non-inhibitor 0.8917
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0ue9-9600000000-6e1fa77c716a59ca0197 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-1900000000-5268059758bcb5abb430 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-9000000000-40a2644170f59f9fa3ce Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0f89-9500000000-0c9815f5eed139cdbf53 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-9000000000-3f18c76eebb9852e6656 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-9000000000-62f944ef69a4666fcd9d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-9000000000-8c70e216ec8f7afe283b 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]- 94.2084661 predictedDarkChem Lite v0.1.0 [M-H]- 121.01779 predictedDeepCCS 1.0 (2019) [M+H]+ 94.4577661 predictedDarkChem Lite v0.1.0 [M+H]+ 122.9132 predictedDeepCCS 1.0 (2019) [M+Na]+ 94.3390661 predictedDarkChem Lite v0.1.0 [M+Na]+ 130.56194 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Not Available
- Gene Name
- ADH1C
- Uniprot ID
- P00326
- Uniprot Name
- Alcohol dehydrogenase 1C
- Molecular Weight
- 39867.27 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein c-terminus binding
- Specific Function
- Ras proteins bind GDP/GTP and possess intrinsic GTPase activity.
- Gene Name
- HRAS
- Uniprot ID
- P01112
- Uniprot Name
- GTPase HRas
- Molecular Weight
- 21297.97 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Geobacillus stearothermophilus
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Thermophilic NAD(+)-dependent alcohol dehydrogenase. Bears mainly an ethanol-dehydrogenase activity.
- Gene Name
- Not Available
- Uniprot ID
- P42328
- Uniprot Name
- Alcohol dehydrogenase
- Molecular Weight
- 36338.0 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52