2-METHYLFURAN
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | 2-METHYLFURAN |
| CAS number: | 534-22-5 |
| COE number: | 1303 |
| JECFA number: | 1487 |
| FEMA number: | 4179 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2005 |
| Comments: | The Committee took note of the extensive positive genotoxicity data for several members of this group of flavouring agents related to furan. Furan, which is carcinogenic, is known to undergo epoxidation and ring opening to form a reactive 2-ene-1,4-dicarbonyl intermediate. Accordingly, concern arises that the observed genotoxicity may be due to formation of a reactive metabolite. Data on the potential of members of this group to form a reactive metabolite were not available and the role of metabolism in the observed genotoxicity has not been identified. Moreover, there was a paucity of in vivo genotoxicity data to allay concern. Also, specific in vivo assays to address potential carcinogenicity were lacking. Because of these concerns, the Committee concluded that the Procedure for the Safety Evaluation of Flavouring Agents could not be applied to this group. |
| Report: | TRS 934-JECFA 65/42 |
| Tox Monograph: | FAS 56-JECFA 65 |
| Specification: | COMPENDIUM ADDENDUM 13/FNP 52 Add. 13/55 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 10797 |
| IUPAC Name | 2-methylfuran |
| InChI | InChI=1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3 |
| InChI Key | VQKFNUFAXTZWDK-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC=CO1 |
| Molecular Formula | C5H6O |
| Wikipedia | 2-methylfuran |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 82.102 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 43.2 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B g I 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 A A A A C A S g k A I y B I A A B E C I A K h S g A A C C A A k I A A I i A E G C M g M J j K E N R q C G S C k w B E I q Y a I 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 A A A A = = |
| Topological Polar Surface Area | 13.1 |
| Monoisotopic Mass | 82.042 |
| Exact Mass | 82.042 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9921 |
| Human Intestinal Absorption | HIA+ | 0.9960 |
| Caco-2 Permeability | Caco2+ | 0.7199 |
| P-glycoprotein Substrate | Non-substrate | 0.7748 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9117 |
| Non-inhibitor | 0.9177 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8511 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4528 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7728 |
| CYP450 2D6 Substrate | Non-substrate | 0.9116 |
| CYP450 3A4 Substrate | Non-substrate | 0.7845 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5563 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9139 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9354 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7155 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9837 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6014 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8489 |
| Non-inhibitor | 0.9582 | |
| AMES Toxicity | Non AMES toxic | 0.9394 |
| Carcinogens | Non-carcinogens | 0.6758 |
| Fish Toxicity | Low FHMT | 0.8044 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9278 |
| Honey Bee Toxicity | High HBT | 0.7461 |
| Biodegradation | Ready biodegradable | 0.7515 |
| Acute Oral Toxicity | III | 0.4834 |
| Carcinogenicity (Three-class) | Warning | 0.5327 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8907 | LogS |
| Caco-2 Permeability | 1.4608 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1882 | LD50, mol/kg |
| Fish Toxicity | 2.0724 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4232 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Heteroaromatic compounds |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Heteroaromatic compounds |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Heteroaromatic compound - Furan - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. |
From ClassyFire