ETHYL N-ETHYLANTHRANILATE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | ETHYL N-ETHYL-2-AMINOBENZOATE |
| Chemical Names: | ETHYL N-ETHYL-2-AMINOBENZOATE |
| CAS number: | 38446-21-8 |
| COE number: | 9764 |
| JECFA number: | 1547 |
| FEMA number: | 4115 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2008 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 952-JECFA 69 |
| Tox Monograph: | FAS 56-JECFA 65 |
| Specification: | FAO JECFA Monographs 5/137 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61980 |
| IUPAC Name | ethyl 2-(ethylamino)benzoate |
| InChI | InChI=1S/C11H15NO2/c1-3-12-10-8-6-5-7-9(10)11(13)14-4-2/h5-8,12H,3-4H2,1-2H3 |
| InChI Key | VKRBJLSSQUIOHL-UHFFFAOYSA-N |
| Canonical SMILES | CCNC1=CC=CC=C1C(=O)OCC |
| Molecular Formula | C11H15NO2 |
| Wikipedia | ethyl N-ethylanthranilate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 193.246 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Complexity | 182.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B y 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 H g A Q A A A A D A j h m A Y y y I L A B A C I A i T S S A C C A A A l A g A I i I E I b M g I J j r A t Z m G M Y h m 0 A H I 6 c e Y y C C O A A A A A A A C A A A A A A A A A A Q A A A A A A A A A A A = = |
| Topological Polar Surface Area | 38.3 |
| Monoisotopic Mass | 193.11 |
| Exact Mass | 193.11 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.9371 |
| Human Intestinal Absorption | HIA+ | 0.9922 |
| Caco-2 Permeability | Caco2+ | 0.7844 |
| P-glycoprotein Substrate | Non-substrate | 0.7801 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7541 |
| Non-inhibitor | 0.8535 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8400 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7912 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8184 |
| CYP450 2D6 Substrate | Non-substrate | 0.7380 |
| CYP450 3A4 Substrate | Non-substrate | 0.7273 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8673 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8712 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7853 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8299 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9722 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5722 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9214 |
| Non-inhibitor | 0.8711 | |
| AMES Toxicity | Non AMES toxic | 0.9172 |
| Carcinogens | Carcinogens | 0.5429 |
| Fish Toxicity | High FHMT | 0.9308 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9522 |
| Honey Bee Toxicity | Low HBT | 0.6573 |
| Biodegradation | Ready biodegradable | 0.6242 |
| Acute Oral Toxicity | III | 0.7749 |
| Carcinogenicity (Three-class) | Non-required | 0.6598 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.8900 | LogS |
| Caco-2 Permeability | 1.7081 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9429 | LD50, mol/kg |
| Fish Toxicity | 1.6353 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2509 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoic acid esters |
| Alternative Parents |
|
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Aminobenzoic acid or derivatives - Benzoate ester - Benzoyl - Aniline or substituted anilines - Phenylalkylamine - Secondary aliphatic/aromatic amine - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Secondary amine - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
From ClassyFire