Ethyl 2,3-epoxy-3-methyl-3-p-tolylpropionate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Ethyl 2,3-epoxy-3-methyl-3-p-tolylpropionate |
| CAS number | 74367-97-8 |
| COE number | 11707 |
| JECFA number | 1578 |
| Flavouring type | substances |
| FL No. | 16.040 |
| 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 | 5362581 |
| IUPAC Name | ethyl 3-methyl-3-(4-methylphenyl)oxirane-2-carboxylate |
| InChI | InChI=1S/C13H16O3/c1-4-15-12(14)11-13(3,16-11)10-7-5-9(2)6-8-10/h5-8,11H,4H2,1-3H3 |
| InChI Key | RJQNJKOCFCXTHZ-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(=O)C1C(O1)(C)C2=CC=C(C=C2)C |
| Molecular Formula | C13H16O3 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 220.268 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 268.0 |
| 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 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 P C O w A A A A A A A A A C 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 | 220.11 |
| Exact Mass | 220.11 |
| XLogP3 | None |
| XLogP3-AA | 2.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| 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+ | 0.9442 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6578 |
| P-glycoprotein Substrate | Non-substrate | 0.5977 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5463 |
| Inhibitor | 0.6590 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9151 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8680 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8391 |
| CYP450 2D6 Substrate | Non-substrate | 0.8878 |
| CYP450 3A4 Substrate | Non-substrate | 0.5672 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5940 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5226 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9333 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5000 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8942 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7172 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9957 |
| Non-inhibitor | 0.9500 | |
| AMES Toxicity | Non AMES toxic | 0.8321 |
| Carcinogens | Non-carcinogens | 0.5174 |
| Fish Toxicity | High FHMT | 0.7080 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9983 |
| Honey Bee Toxicity | High HBT | 0.7671 |
| Biodegradation | Not ready biodegradable | 0.9156 |
| Acute Oral Toxicity | IV | 0.5851 |
| Carcinogenicity (Three-class) | Non-required | 0.6605 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7328 | LogS |
| Caco-2 Permeability | 1.4363 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7242 | LD50, mol/kg |
| Fish Toxicity | 0.8647 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9518 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Toluenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Toluenes |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Toluene - Oxirane carboxylic acid - Oxirane carboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Dialkyl ether - Oxirane - Ether - Monocarboxylic acid or derivatives - Oxacycle - Organoheterocyclic compound - Carbonyl group - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane group. |
From ClassyFire