2-PHENYL-3-CARBETHOXYFURAN
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | PHENYL OXAROMATE |
| Chemical Names: | ETHYL 2-PHENYL-3-FUROATE |
| CAS number: | 50626-02-3 |
| COE number: | 2309 |
| JECFA number: | 752 |
| FEMA number: | 3468 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2000 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 901-JECFA 55/37 |
| Tox Monograph: | FAS 46-JECFA 55/137 |
| Specification: | COMPENDIUM ADDENDUM 10/FNP 52 Add.10/44 (2002) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62007 |
| IUPAC Name | ethyl 2-phenylfuran-3-carboxylate |
| InChI | InChI=1S/C13H12O3/c1-2-15-13(14)11-8-9-16-12(11)10-6-4-3-5-7-10/h3-9H,2H2,1H3 |
| InChI Key | VMAQXZDICAYJMS-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(=O)C1=C(OC=C1)C2=CC=CC=C2 |
| Molecular Formula | C13H12O3 |
| Wikipedia | ethyl 2-phenyl-3-furoate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 216.236 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 233.0 |
| 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 A A A A A w A A A A A A A A A A A B w A A A G g A A A A A A D A S g m A I y D I A A B E C I A q j S i A A C C A A k I A A I i A E G C M g M J z a M N R q C O W C l 4 B E I q Y f L y P C O 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 | 39.4 |
| Monoisotopic Mass | 216.079 |
| Exact Mass | 216.079 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| 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+ | 0.9768 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7033 |
| P-glycoprotein Substrate | Non-substrate | 0.7210 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6514 |
| Non-inhibitor | 0.5291 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8460 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8882 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7962 |
| CYP450 2D6 Substrate | Non-substrate | 0.9079 |
| CYP450 3A4 Substrate | Non-substrate | 0.7433 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8518 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5834 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9504 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.8257 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9758 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.9033 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9719 |
| Non-inhibitor | 0.9574 | |
| AMES Toxicity | Non AMES toxic | 0.9456 |
| Carcinogens | Non-carcinogens | 0.6622 |
| Fish Toxicity | High FHMT | 0.9248 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9910 |
| Honey Bee Toxicity | High HBT | 0.6741 |
| Biodegradation | Ready biodegradable | 0.8735 |
| Acute Oral Toxicity | III | 0.7749 |
| Carcinogenicity (Three-class) | Non-required | 0.5959 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.4183 | LogS |
| Caco-2 Permeability | 1.2657 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0931 | LD50, mol/kg |
| Fish Toxicity | 0.9501 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7099 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Furans |
| Subclass | Furoic acid and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Furoic acid esters |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Furoic acid ester - Furan-3-carboxylic acid ester - Furan-3-carboxylic acid or derivatives - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid. |
From ClassyFire