ETHYL 2-HYDROXY-3-PHENYLPROPIONATE
Relevant Data
Food Additives Approved in the United States
General Information
| Chemical Names: | ETHYL 2-HYDROXY-3-PHENYLPROPIONATE |
| CAS number: | 15399-05-0 |
| JECFA number: | 2213 |
| FEMA number: | 4598 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2016 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 82 |
| Specs Code: | N |
| Report: | TRS 1000-JECFA 82/111 |
| Specification: | FAO JECFA Monographs 19/136 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6429708 |
| IUPAC Name | ethyl 2-hydroxy-3-phenylpropanoate |
| InChI | InChI=1S/C11H14O3/c1-2-14-11(13)10(12)8-9-6-4-3-5-7-9/h3-7,10,12H,2,8H2,1H3 |
| InChI Key | HBOGUIFRIAXYNB-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(=O)C(CC1=CC=CC=C1)O |
| Molecular Formula | C11H14O3 |
| Wikipedia | (+/-)-ethyl phenyllactate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 194.23 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Complexity | 173.0 |
| 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 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 C A A A D B S g m A I y C I A A B g C I A i D S C A I C A A A g A A A I i A F A A I g J M D K A E R C C Y A A k w A E L i A e I y K 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 | 46.5 |
| Monoisotopic Mass | 194.094 |
| Exact Mass | 194.094 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.8215 |
| Human Intestinal Absorption | HIA+ | 0.9928 |
| Caco-2 Permeability | Caco2+ | 0.6571 |
| P-glycoprotein Substrate | Non-substrate | 0.6186 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8387 |
| Non-inhibitor | 0.8454 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8714 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8875 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8035 |
| CYP450 2D6 Substrate | Non-substrate | 0.9162 |
| CYP450 3A4 Substrate | Non-substrate | 0.7019 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7420 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8151 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9441 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8891 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9578 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8688 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9796 |
| Non-inhibitor | 0.8923 | |
| AMES Toxicity | Non AMES toxic | 0.8303 |
| Carcinogens | Non-carcinogens | 0.7064 |
| Fish Toxicity | High FHMT | 0.7115 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9975 |
| Honey Bee Toxicity | High HBT | 0.6761 |
| Biodegradation | Ready biodegradable | 0.8850 |
| Acute Oral Toxicity | III | 0.5054 |
| Carcinogenicity (Three-class) | Non-required | 0.7481 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0540 | LogS |
| Caco-2 Permeability | 0.9958 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5557 | LD50, mol/kg |
| Fish Toxicity | 2.6408 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7718 | 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 homomonocyclic compounds |
| Substituents | Fatty acid ester - Benzenoid - Monocyclic benzene moiety - Secondary alcohol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aromatic homomonocyclic 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