ETHYL N-METHYLANTHRANILATE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | ETHYL N-METHYL-2-AMINOBENZOATE |
| Chemical Names: | ETHYL N-METHYL-2-AMINOBENZOATE |
| CAS number: | 35472-56-1 |
| COE number: | 9765 |
| JECFA number: | 1546 |
| FEMA number: | 4116 |
| 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 |
| Meeting: | 69 |
| Specs Code: | S |
| Report: | RS 952-JECFA 69/153 |
| Tox Monograph: | FAS 60-JECFA 69/629 |
| Specification: | FAO JECFA Monographs 5/135 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 101365 |
| IUPAC Name | ethyl 2-(methylamino)benzoate |
| InChI | InChI=1S/C10H13NO2/c1-3-13-10(12)8-6-4-5-7-9(8)11-2/h4-7,11H,3H2,1-2H3 |
| InChI Key | WBSWYVBUGLBCOV-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(=O)C1=CC=CC=C1NC |
| Molecular Formula | C10H13NO2 |
| Wikipedia | ethyl N-methylanthranilate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 179.219 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 170.0 |
| 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 i 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 F 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 | 179.095 |
| Exact Mass | 179.095 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9393 |
| Human Intestinal Absorption | HIA+ | 0.9863 |
| Caco-2 Permeability | Caco2+ | 0.8413 |
| P-glycoprotein Substrate | Non-substrate | 0.8427 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8054 |
| Non-inhibitor | 0.9140 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8680 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8599 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8136 |
| CYP450 2D6 Substrate | Non-substrate | 0.7604 |
| CYP450 3A4 Substrate | Non-substrate | 0.6440 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8709 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9169 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8805 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8961 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9648 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5527 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9547 |
| Non-inhibitor | 0.9377 | |
| AMES Toxicity | Non AMES toxic | 0.9247 |
| Carcinogens | Non-carcinogens | 0.6252 |
| Fish Toxicity | High FHMT | 0.9057 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9730 |
| Honey Bee Toxicity | Low HBT | 0.6228 |
| Biodegradation | Ready biodegradable | 0.6898 |
| Acute Oral Toxicity | III | 0.8352 |
| Carcinogenicity (Three-class) | Non-required | 0.6439 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.0314 | LogS |
| Caco-2 Permeability | 1.7506 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9179 | LD50, mol/kg |
| Fish Toxicity | 1.3494 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3693 | 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