NAV

5-Hydroxymethylfurfural

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

Identification

Generic Name
5-Hydroxymethylfurfural
DrugBank Accession Number
DB12298
Background

Aes-103 has been used in trials studying the treatment and prevention of Hypoxia, Anemia, Sickle Cell, and Sickle Cell Disease.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 126.11
Monoisotopic: 126.031694058
Chemical Formula
C6H6O3
Synonyms
  • 5-(hydroxymethyl)-2-furaldehyde
  • 5-(Hydroxymethyl)-2-furfural
  • 5-(Hydroxymethyl)furfural
  • 5-Hydroxymethyl-2-furaldehyde
  • Hydroxymethylfurfural
External IDs
  • AES-103
  • NSC-40738
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as aryl-aldehydes. These are compounds containing an aldehyde group directly attached to an aromatic ring.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbonyl compounds
Direct Parent
Aryl-aldehydes
Alternative Parents
Heteroaromatic compounds / Furans / Oxacyclic compounds / Primary alcohols / Organic oxides / Hydrocarbon derivatives / Aromatic alcohols
Substituents
Alcohol / Aromatic alcohol / Aromatic heteromonocyclic compound / Aryl-aldehyde / Furan / Heteroaromatic compound / Hydrocarbon derivative / Organic oxide / Organoheterocyclic compound / Oxacycle
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
primary alcohol, furans, arenecarbaldehyde (CHEBI:412516) / a small molecule (CPD-11572)
Affected organisms
Not Available

Chemical Identifiers

UNII
70ETD81LF0
CAS number
67-47-0
InChI Key
NOEGNKMFWQHSLB-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2
IUPAC Name
5-(hydroxymethyl)furan-2-carbaldehyde
SMILES
OCC1=CC=C(O1)C=O

References

General References
Not Available
Human Metabolome Database
HMDB0034355
KEGG Compound
C11101
PubChem Compound
237332
PubChem Substance
347828564
ChemSpider
207215
BindingDB
50487911
ChEBI
412516
ChEMBL
CHEMBL185885
ZINC
ZINC000000900788
PDBe Ligand
FUX
Wikipedia
Hydroxymethylfurfural
PDB Entries
1qxe / 5urc

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2TerminatedTreatmentSickle Cell Disease (SCD)1
1CompletedTreatmentSickle Cell Disease (SCD)1
1, 2CompletedPreventionHypoxia1

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
PropertyValueSource
Water Solubility31.1 mg/mLALOGPS
logP-0.17ALOGPS
logP-0.1Chemaxon
logS-0.61ALOGPS
pKa (Strongest Acidic)13.65Chemaxon
pKa (Strongest Basic)-3.1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area50.44 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity31.73 m3·mol-1Chemaxon
Polarizability12.03 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-MS (1 MEOX; 1 TMS)GC-MSsplash10-000i-3900000000-55ebf60a0b891ce8f161
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-056r-9700000000-eca27630e7a4c9bf8948
GC-MS Spectrum - EI-BGC-MSsplash10-004m-9200000000-eda1f2db983cad69f22f
GC-MS Spectrum - GC-MSGC-MSsplash10-000i-3900000000-55ebf60a0b891ce8f161
Mass Spectrum (Electron Ionization)MSsplash10-004m-9200000000-81a66ec57fd350962398
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zir-9500000000-725372ab4f5833db4e47
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-74559deb1be5d2b1fe8a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uyi-9000000000-d5e8faddd19fb2beb8ef
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00os-9000000000-0ea88dbaf3d9d58195a4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zg3-9000000000-e0f76f3ab3fc6a3c2aca
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-1efb6b1431162b9bd8a3
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
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]-124.7162196
predicted
DarkChem Lite v0.1.0
[M-H]-124.8168196
predicted
DarkChem Lite v0.1.0
[M-H]-124.6265196
predicted
DarkChem Lite v0.1.0
[M-H]-124.7395196
predicted
DarkChem Lite v0.1.0
[M-H]-135.58495
predicted
DeepCCS 1.0 (2019)
[M+H]+124.9578196
predicted
DarkChem Lite v0.1.0
[M+H]+124.9024196
predicted
DarkChem Lite v0.1.0
[M+H]+124.9233196
predicted
DarkChem Lite v0.1.0
[M+H]+125.1077196
predicted
DarkChem Lite v0.1.0
[M+H]+138.03355
predicted
DeepCCS 1.0 (2019)
[M+Na]+125.0162196
predicted
DarkChem Lite v0.1.0
[M+Na]+124.8615196
predicted
DarkChem Lite v0.1.0
[M+Na]+125.0211196
predicted
DarkChem Lite v0.1.0
[M+Na]+124.9118196
predicted
DarkChem Lite v0.1.0
[M+Na]+146.10512
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:51 / Updated at April 28, 2023 11:47