Methyl N-formylanthranilate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Methyl N-formylanthranilate |
| CAS number | 41270-80-8 |
| JECFA number | 1549 |
| Flavouring type | substances |
| FL No. | 09.650 |
| 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 | 162458 |
| IUPAC Name | methyl 2-formamidobenzoate |
| InChI | InChI=1S/C9H9NO3/c1-13-9(12)7-4-2-3-5-8(7)10-6-11/h2-6H,1H3,(H,10,11) |
| InChI Key | HRNPZFOYXWWMFL-UHFFFAOYSA-N |
| Canonical SMILES | COC(=O)C1=CC=CC=C1NC=O |
| Molecular Formula | C9H9NO3 |
| Wikipedia | methyl N-formylanthranilate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 179.175 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 193.0 |
| 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 2 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 1 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 | 55.4 |
| Monoisotopic Mass | 179.058 |
| Exact Mass | 179.058 |
| 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+ | 0.9730 |
| Human Intestinal Absorption | HIA+ | 0.9584 |
| Caco-2 Permeability | Caco2+ | 0.7186 |
| P-glycoprotein Substrate | Non-substrate | 0.8729 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8831 |
| Non-inhibitor | 0.9368 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9348 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8851 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7416 |
| CYP450 2D6 Substrate | Non-substrate | 0.8565 |
| CYP450 3A4 Substrate | Non-substrate | 0.6590 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6799 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9451 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9311 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8652 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9869 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8674 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9796 |
| Non-inhibitor | 0.9684 | |
| AMES Toxicity | Non AMES toxic | 0.8110 |
| Carcinogens | Non-carcinogens | 0.7615 |
| Fish Toxicity | High FHMT | 0.8782 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5000 |
| Honey Bee Toxicity | Low HBT | 0.7671 |
| Biodegradation | Ready biodegradable | 0.5242 |
| Acute Oral Toxicity | III | 0.6936 |
| Carcinogenicity (Three-class) | Non-required | 0.6617 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0121 | LogS |
| Caco-2 Permeability | 1.4685 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4446 | LD50, mol/kg |
| Fish Toxicity | 1.6014 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2496 | 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 | Acylaminobenzoic acid and derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Acylaminobenzoic acid or derivatives - Benzoate ester - Anilide - Benzoyl - N-arylamide - Vinylogous amide - Methyl ester - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. |
From ClassyFire