Difurfuryl ether
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Difurfuryl ether |
| CAS number | 4437-22-3 |
| COE number | 10930 |
| JECFA number | 1522 |
| Flavouring type | substances |
| FL No. | 13.061 |
| 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 | 263034 |
| IUPAC Name | 2-(furan-2-ylmethoxymethyl)furan |
| InChI | InChI=1S/C10H10O3/c1-3-9(12-5-1)7-11-8-10-4-2-6-13-10/h1-6H,7-8H2 |
| InChI Key | YEQMNLGBLPBBNI-UHFFFAOYSA-N |
| Canonical SMILES | C1=COC(=C1)COCC2=CC=CO2 |
| Molecular Formula | C10H10O3 |
| Wikipedia | difurfuryl ether |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 178.187 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 133.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w M A A A A A A A A A A A A A A A A A A A A S J A A A A A A A A A A A A A A A A B 4 A A A G g A A A A A A C A S g k A I w B I A A B E 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 J j K E N R 6 C G S C k w B E K q Y a I J A 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 A = = |
| Topological Polar Surface Area | 35.5 |
| Monoisotopic Mass | 178.063 |
| Exact Mass | 178.063 |
| XLogP3 | None |
| XLogP3-AA | 1.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9900 |
| Human Intestinal Absorption | HIA+ | 0.9953 |
| Caco-2 Permeability | Caco2+ | 0.5530 |
| P-glycoprotein Substrate | Non-substrate | 0.6995 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7027 |
| Non-inhibitor | 0.7588 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7650 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7550 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8799 |
| CYP450 2D6 Substrate | Non-substrate | 0.8815 |
| CYP450 3A4 Substrate | Non-substrate | 0.7535 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5485 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7701 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8675 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5059 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9693 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5399 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8860 |
| Non-inhibitor | 0.9387 | |
| AMES Toxicity | Non AMES toxic | 0.5184 |
| Carcinogens | Non-carcinogens | 0.7491 |
| Fish Toxicity | Low FHMT | 0.9238 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6066 |
| Honey Bee Toxicity | High HBT | 0.6831 |
| Biodegradation | Ready biodegradable | 0.5661 |
| Acute Oral Toxicity | II | 0.7462 |
| Carcinogenicity (Three-class) | Danger | 0.4594 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.6749 | LogS |
| Caco-2 Permeability | 1.1407 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.8974 | LD50, mol/kg |
| Fish Toxicity | 2.4711 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3796 | 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 - Ether - Dialkyl ether - 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