5-Hydroxymethylfurfuraldehyde
General Information
| Chemical name | 5-Hydroxymethylfurfuraldehyde |
| CAS number | 67-47-0 |
| COE number | 11112 |
| Flavouring type | substances |
| FL No. | 13.139 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 237332 |
| IUPAC Name | 5-(hydroxymethyl)furan-2-carbaldehyde |
| InChI | InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2 |
| InChI Key | NOEGNKMFWQHSLB-UHFFFAOYSA-N |
| Canonical SMILES | C1=C(OC(=C1)C=O)CO |
| Molecular Formula | C6H6O3 |
| Wikipedia | hydroxymethylfurfural |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 126.111 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Complexity | 103.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B g M A A A A A A A A A A A A A A A A A A A A S A A A A A A A A A A A A A A A A A B g A A A G g A A C A A A C A S g k A I w B I A A B k C I A K h S g A I C C A A k I A A I i A F G C M g N N j K E N R 6 C W S C k w B E L u Y e I b g R g A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 50.4 |
| Monoisotopic Mass | 126.032 |
| Exact Mass | 126.032 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9757 |
| Human Intestinal Absorption | HIA+ | 0.9951 |
| Caco-2 Permeability | Caco2+ | 0.5693 |
| P-glycoprotein Substrate | Non-substrate | 0.7985 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8880 |
| Non-inhibitor | 0.7476 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8438 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7748 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8157 |
| CYP450 2D6 Substrate | Non-substrate | 0.8953 |
| CYP450 3A4 Substrate | Non-substrate | 0.7852 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5499 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8827 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9693 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7928 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9846 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8325 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9686 |
| Non-inhibitor | 0.9501 | |
| AMES Toxicity | Non AMES toxic | 0.5140 |
| Carcinogens | Non-carcinogens | 0.7452 |
| Fish Toxicity | Low FHMT | 0.8853 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8002 |
| Honey Bee Toxicity | High HBT | 0.6513 |
| Biodegradation | Ready biodegradable | 0.9705 |
| Acute Oral Toxicity | III | 0.7997 |
| Carcinogenicity (Three-class) | Danger | 0.4707 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.1654 | LogS |
| Caco-2 Permeability | 1.1813 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7343 | LD50, mol/kg |
| Fish Toxicity | 2.1376 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3354 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Aldehydes |
| Direct Parent | Aryl-aldehydes |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aryl-aldehyde - Heteroaromatic compound - Furan - Oxacycle - Organoheterocyclic compound - Organic oxide - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Alcohol - Aromatic heteromonocyclic compound |
| 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. |
From ClassyFire