DI-2-FURYLMETHANE
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 1197-40-6 |
| JECFA number: | 2104 |
| FEMA number: | 4540 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2018 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 86 |
| Specs Code: | M |
| Report: | TRS 1014-JECFA 86/84 |
| Specification: | FAO JECFA Monographs 22/99 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 70972 |
| IUPAC Name | 2-(furan-2-ylmethyl)furan |
| InChI | InChI=1S/C9H8O2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-6H,7H2 |
| InChI Key | YHGNXEIQSHICNK-UHFFFAOYSA-N |
| Canonical SMILES | C1=COC(=C1)CC2=CC=CO2 |
| Molecular Formula | C9H8O2 |
| Wikipedia | 2,2-methylenebisfuran |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 148.161 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 111.0 |
| 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 A C C A A k I A A I i A E G C M g M J j a M N R q C O S C l 4 B E I q Y e I y K C 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 | 26.3 |
| Monoisotopic Mass | 148.052 |
| Exact Mass | 148.052 |
| XLogP3 | None |
| XLogP3-AA | 2.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9954 |
| Human Intestinal Absorption | HIA+ | 0.9915 |
| Caco-2 Permeability | Caco2+ | 0.6305 |
| P-glycoprotein Substrate | Non-substrate | 0.8448 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8438 |
| Non-inhibitor | 0.9008 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8394 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5578 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8629 |
| CYP450 2D6 Substrate | Non-substrate | 0.8917 |
| CYP450 3A4 Substrate | Non-substrate | 0.8042 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5935 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8639 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8686 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5256 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9502 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5486 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7850 |
| Non-inhibitor | 0.9752 | |
| AMES Toxicity | Non AMES toxic | 0.7943 |
| Carcinogens | Non-carcinogens | 0.7073 |
| Fish Toxicity | Low FHMT | 0.9278 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9394 |
| Honey Bee Toxicity | High HBT | 0.7194 |
| Biodegradation | Ready biodegradable | 0.7029 |
| Acute Oral Toxicity | III | 0.4980 |
| Carcinogenicity (Three-class) | Danger | 0.4125 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8589 | LogS |
| Caco-2 Permeability | 1.3204 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2935 | LD50, mol/kg |
| Fish Toxicity | 1.7278 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1642 | 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