ETHYL α-ETHYL-β-METHYL-β-PHENYLGLYCIDATE
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 19464-94-9 |
| JECFA number: | 2143 |
| FEMA number: | 4653 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2012 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 974-JECFA 76 |
| Tox Monograph: | FAS 67 JECFA 76 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 71587032 |
| IUPAC Name | ethyl (2R,3S)-2-ethyl-3-methyl-3-phenyloxirane-2-carboxylate |
| InChI | InChI=1S/C14H18O3/c1-4-14(12(15)16-5-2)13(3,17-14)11-9-7-6-8-10-11/h6-10H,4-5H2,1-3H3/t13-,14-/m0/s1 |
| InChI Key | MNSJAWVIQMGRPA-KBPBESRZSA-N |
| Canonical SMILES | CCC1(C(O1)(C)C2=CC=CC=C2)C(=O)OCC |
| Molecular Formula | C14H18O3 |
| Wikipedia | ethyl α-ethyl-β-methyl-β-phenylglycidate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 234.295 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Complexity | 296.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w M A A A A A A A A A A A A A A A E g A A A A A A A A A w A A A A A A A A A A A B A A A A G g A A A A A A D E S g m A I y C I A A B A C I A i D S C A I C A A A g A A A I i A F A C I g J J j a A M R y C M A A l 4 A E K q A e I y O C O 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 = = |
| Topological Polar Surface Area | 38.8 |
| Monoisotopic Mass | 234.126 |
| Exact Mass | 234.126 |
| XLogP3 | None |
| XLogP3-AA | 2.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Defined Atom Stereocenter Count | 2 |
| 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+ | 0.9573 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6152 |
| P-glycoprotein Substrate | Non-substrate | 0.5493 |
| P-glycoprotein Inhibitor | Inhibitor | 0.6002 |
| Inhibitor | 0.6824 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8824 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8308 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8540 |
| CYP450 2D6 Substrate | Non-substrate | 0.8699 |
| CYP450 3A4 Substrate | Non-substrate | 0.5139 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5000 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5282 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9370 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5056 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8607 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5825 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9942 |
| Non-inhibitor | 0.8841 | |
| AMES Toxicity | Non AMES toxic | 0.5963 |
| Carcinogens | Non-carcinogens | 0.5661 |
| Fish Toxicity | High FHMT | 0.8585 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9997 |
| Honey Bee Toxicity | High HBT | 0.7368 |
| Biodegradation | Not ready biodegradable | 0.9265 |
| Acute Oral Toxicity | IV | 0.5362 |
| Carcinogenicity (Three-class) | Non-required | 0.6725 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.2105 | LogS |
| Caco-2 Permeability | 1.1608 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7858 | LD50, mol/kg |
| Fish Toxicity | 0.6942 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0898 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acid esters |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Fatty acid ester - Monocyclic benzene moiety - Oxirane carboxylic acid - Oxirane carboxylic acid or derivatives - Benzenoid - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Ether - Oxirane - Dialkyl ether - Carboxylic acid derivative - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
From ClassyFire