Ethyl methylphenylglycidate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Ethyl methylphenylglycidate |
| CAS number | 77-83-8 |
| COE number | 6002 |
| JECFA number | 1577 |
| Flavouring type | substances |
| FL No. | 16.015 |
| 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 | 6501 |
| IUPAC Name | ethyl 3-methyl-3-phenyloxirane-2-carboxylate |
| InChI | InChI=1S/C12H14O3/c1-3-14-11(13)10-12(2,15-10)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3 |
| InChI Key | LQKRYVGRPXFFAV-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(=O)C1C(O1)(C)C2=CC=CC=C2 |
| Molecular Formula | C12H14O3 |
| Wikipedia | ethyl methylphenylglycidate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 206.241 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 245.0 |
| 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 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 F 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 | 206.094 |
| Exact Mass | 206.094 |
| XLogP3 | None |
| XLogP3-AA | 1.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9537 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6529 |
| P-glycoprotein Substrate | Non-substrate | 0.5919 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5611 |
| Inhibitor | 0.5168 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9059 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8849 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8476 |
| CYP450 2D6 Substrate | Non-substrate | 0.8952 |
| CYP450 3A4 Substrate | Non-substrate | 0.6073 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5708 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5345 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9251 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5159 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9157 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6961 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9960 |
| Non-inhibitor | 0.9518 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.5614 |
| Fish Toxicity | High FHMT | 0.7075 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9951 |
| Honey Bee Toxicity | High HBT | 0.7361 |
| Biodegradation | Not ready biodegradable | 0.8404 |
| Acute Oral Toxicity | IV | 0.6271 |
| Carcinogenicity (Three-class) | Non-required | 0.7045 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.4614 | LogS |
| Caco-2 Permeability | 1.3426 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6076 | LD50, mol/kg |
| Fish Toxicity | 1.0671 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6672 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Epoxides |
| Subclass | Oxirane carboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Oxirane carboxylic acids |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Benzenoid - Oxirane carboxylic acid - Monocyclic benzene moiety - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as oxirane carboxylic acids. These are compounds containing an oxirane ring bearing a carboxylic acid group. |
From ClassyFire