Furfural
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Furfural
- DrugBank Accession Number
- DB16856
- Background
Not Available
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 96.085
Monoisotopic: 96.021129369 - Chemical Formula
- C5H4O2
- Synonyms
- 2-Formylofuran
- 2-Furankarbaldehyd
- 2-Furil-metanale
- Furaldehyde
- Furancarboxaldehyde
- Furfurale
- Pyromucic aldehyde
- External IDs
- FEMA NO. 2489
- NSC-8841
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
- Drug Categories
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- DJ1HGI319P
- CAS number
- 98-01-1
- InChI Key
- HYBBIBNJHNGZAN-UHFFFAOYSA-N
- InChI
- InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H
- IUPAC Name
- furan-2-carbaldehyde
- SMILES
- [H]C(=O)C1=CC=CO1
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0032914
- KEGG Compound
- C14279
- ChemSpider
- 13863629
- BindingDB
- 50486229
- ChEBI
- 34768
- ChEMBL
- CHEMBL189362
- ZINC
- ZINC000003861345
- PDBe Ligand
- FU2
- Wikipedia
- Furfural
- PDB Entries
- 1qxd / 3s2f / 3s2g / 3s2i
Clinical Trials
- Clinical Trials
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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
Property Value Source Water Solubility 15.4 mg/mL ALOGPS logP 0.43 ALOGPS logP 0.75 Chemaxon logS -0.79 ALOGPS pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 30.21 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 25.03 m3·mol-1 Chemaxon Polarizability 8.87 Å3 Chemaxon Number of Rings 1 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
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-9000000000-5998506745e1038ee050 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014j-9000000000-37d0cff8eabb1ae6dfb6 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-c82d4086ef00ddb486c9 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000f-9000000000-15b2d813b9f99476f712 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-9000000000-deb90f494277f8c7a35f Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udu-9000000000-062c110646022a9d3f98 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]- 109.4147221 predictedDarkChem Lite v0.1.0 [M-H]- 109.4600221 predictedDarkChem Lite v0.1.0 [M-H]- 109.4233221 predictedDarkChem Lite v0.1.0 [M-H]- 109.4351221 predictedDarkChem Lite v0.1.0 [M-H]- 122.47279 predictedDeepCCS 1.0 (2019) [M+H]+ 110.3495221 predictedDarkChem Lite v0.1.0 [M+H]+ 110.2436221 predictedDarkChem Lite v0.1.0 [M+H]+ 110.2636221 predictedDarkChem Lite v0.1.0 [M+H]+ 110.2807221 predictedDarkChem Lite v0.1.0 [M+H]+ 124.42465 predictedDeepCCS 1.0 (2019) [M+Na]+ 110.0805221 predictedDarkChem Lite v0.1.0 [M+Na]+ 110.0317221 predictedDarkChem Lite v0.1.0 [M+Na]+ 110.1223221 predictedDarkChem Lite v0.1.0 [M+Na]+ 110.0099221 predictedDarkChem Lite v0.1.0 [M+Na]+ 132.16154 predictedDeepCCS 1.0 (2019)
Drug created at July 25, 2022 19:04 / Updated at December 01, 2022 11:31