Methyl N-methylanthranilate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Methyl N-methylanthranilate |
| CAS number | 85-91-6 |
| COE number | 756 |
| JECFA number | 1545 |
| Flavouring type | substances |
| FL No. | 09.781 |
| 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 | 6826 |
| IUPAC Name | methyl 2-(methylamino)benzoate |
| InChI | InChI=1S/C9H11NO2/c1-10-8-6-4-3-5-7(8)9(11)12-2/h3-6,10H,1-2H3 |
| InChI Key | GVOWHGSUZUUUDR-UHFFFAOYSA-N |
| Canonical SMILES | CNC1=CC=CC=C1C(=O)OC |
| Molecular Formula | C9H11NO2 |
| Wikipedia | dimethyl anthranilate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 165.192 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 159.0 |
| 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 B 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 E 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 | 165.079 |
| Exact Mass | 165.079 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9439 |
| Human Intestinal Absorption | HIA+ | 0.9781 |
| Caco-2 Permeability | Caco2+ | 0.8659 |
| P-glycoprotein Substrate | Non-substrate | 0.8701 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8426 |
| Non-inhibitor | 0.9461 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9005 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8138 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7808 |
| CYP450 2D6 Substrate | Non-substrate | 0.8310 |
| CYP450 3A4 Substrate | Non-substrate | 0.6478 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6066 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8682 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9248 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9383 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9768 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7384 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9576 |
| Non-inhibitor | 0.9545 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.6813 |
| Fish Toxicity | High FHMT | 0.9179 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8527 |
| Honey Bee Toxicity | Low HBT | 0.6059 |
| Biodegradation | Ready biodegradable | 0.6351 |
| Acute Oral Toxicity | III | 0.8712 |
| Carcinogenicity (Three-class) | Non-required | 0.6496 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.6048 | LogS |
| Caco-2 Permeability | 1.7942 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9650 | LD50, mol/kg |
| Fish Toxicity | 1.3535 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0464 | 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 - Methyl ester - Carboxylic acid ester - Amino acid or derivatives - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Secondary amine - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Amine - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - 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