Identification
- Generic Name
- 2-Ethoxyethanol
- DrugBank Accession Number
- DB02249
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-Ethoxyethanol (DB02249)
- Weight
- Average: 90.121
Monoisotopic: 90.068079564 - Chemical Formula
- C4H10O2
- Synonyms
- Not Available
- External IDs
- NSC-8837
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
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Not Available
- Mechanism of action
Target Actions Organism UAlcohol dehydrogenase 1C Not Available Humans - 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 dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Ethers
- Direct Parent
- Dialkyl ethers
- Alternative Parents
- Primary alcohols / Hydrocarbon derivatives
- Substituents
- Alcohol / Aliphatic acyclic compound / Dialkyl ether / Hydrocarbon derivative / Primary alcohol
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- primary alcohol, hydroxyether (CHEBI:46788)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- IDK7C2HS09
- CAS number
- 110-80-5
- InChI Key
- ZNQVEEAIQZEUHB-UHFFFAOYSA-N
- InChI
- InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3
- IUPAC Name
- 2-ethoxyethan-1-ol
- SMILES
- CCOCCO
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0031213
- KEGG Compound
- C14687
- PubChem Compound
- 8076
- PubChem Substance
- 46508195
- ChemSpider
- 13836591
- 1314365
- ChEBI
- 46788
- ChEMBL
- CHEMBL119596
- ZINC
- ZINC000001648262
- PDBe Ligand
- ETX
- Wikipedia
- 2-Ethoxyethanol
- PDB Entries
- 1r37 / 2d1g / 2fd6 / 2gno / 2hx5 / 2r7h / 2vzy / 2wnz / 2y2v / 3bby … show 29 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
Property Value Source melting point (°C) -70 °C PhysProp boiling point (°C) 135 °C PhysProp water solubility 1E+006 mg/L DOW CHEMICAL COMPANY (1981) logP -0.32 HANSCH,C ET AL. (1995) pKa 14.8 RIDDICK,JA ET AL. (1986) - Predicted Properties
Property Value Source Water Solubility 585.0 mg/mL ALOGPS logP -0.28 ALOGPS logP -0.21 Chemaxon logS 0.81 ALOGPS pKa (Strongest Acidic) 15.12 Chemaxon pKa (Strongest Basic) -2.7 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 24.05 m3·mol-1 Chemaxon Polarizability 10.27 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 + 0.9855 Blood Brain Barrier + 0.9499 Caco-2 permeable + 0.6265 P-glycoprotein substrate Substrate 0.5389 P-glycoprotein inhibitor I Non-inhibitor 0.7498 P-glycoprotein inhibitor II Non-inhibitor 0.8506 Renal organic cation transporter Non-inhibitor 0.8538 CYP450 2C9 substrate Non-substrate 0.7881 CYP450 2D6 substrate Non-substrate 0.8393 CYP450 3A4 substrate Non-substrate 0.6951 CYP450 1A2 substrate Non-inhibitor 0.8263 CYP450 2C9 inhibitor Non-inhibitor 0.9095 CYP450 2D6 inhibitor Non-inhibitor 0.9469 CYP450 2C19 inhibitor Non-inhibitor 0.8938 CYP450 3A4 inhibitor Non-inhibitor 0.9471 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9398 Ames test Non AMES toxic 0.9132 Carcinogenicity Non-carcinogens 0.5367 Biodegradation Ready biodegradable 0.7562 Rat acute toxicity 1.5955 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8591 hERG inhibition (predictor II) Non-inhibitor 0.6663
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 111.291785 predictedDarkChem Lite v0.1.0 [M-H]- 113.454585 predictedDarkChem Lite v0.1.0 [M-H]- 111.423485 predictedDarkChem Lite v0.1.0 [M-H]- 124.919464 predictedDeepCCS 1.0 (2019) [M+H]+ 111.316785 predictedDarkChem Lite v0.1.0 [M+H]+ 111.231885 predictedDarkChem Lite v0.1.0 [M+H]+ 111.862385 predictedDarkChem Lite v0.1.0 [M+H]+ 127.61188 predictedDeepCCS 1.0 (2019) [M+Na]+ 111.393385 predictedDarkChem Lite v0.1.0 [M+Na]+ 111.883585 predictedDarkChem Lite v0.1.0 [M+Na]+ 135.80954 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]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52