Methyl nicotinate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Methyl nicotinate |
| CAS number | 93-60-7 |
| JECFA number | 1320 |
| Flavouring type | substances |
| FL No. | 14.071 |
| 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 | 7151 |
| IUPAC Name | methyl pyridine-3-carboxylate |
| InChI | InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3 |
| InChI Key | YNBADRVTZLEFNH-UHFFFAOYSA-N |
| Canonical SMILES | COC(=O)C1=CN=CC=C1 |
| Molecular Formula | C7H7NO2 |
| Wikipedia | methyl nicotinate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 137.138 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Complexity | 125.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B i 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 s A A A A A A A A A A A B g A A A H g A A A A A A D A D B m g Y + i J I I F A C o A j D 3 T A C C g C A 1 A i A I 2 C E 4 b N g I J v r A t Z m E M Y h m w A H I 6 c a Y E Q I 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 A A A A = = |
| Topological Polar Surface Area | 39.2 |
| Monoisotopic Mass | 137.048 |
| Exact Mass | 137.048 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9772 |
| Human Intestinal Absorption | HIA+ | 0.9861 |
| Caco-2 Permeability | Caco2+ | 0.8414 |
| P-glycoprotein Substrate | Non-substrate | 0.8154 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9696 |
| Non-inhibitor | 0.9906 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8489 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8670 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8136 |
| CYP450 2D6 Substrate | Non-substrate | 0.9042 |
| CYP450 3A4 Substrate | Non-substrate | 0.7550 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5406 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8496 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9488 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8307 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9423 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9020 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9400 |
| Non-inhibitor | 0.9749 | |
| AMES Toxicity | Non AMES toxic | 0.9860 |
| Carcinogens | Non-carcinogens | 0.8838 |
| Fish Toxicity | Low FHMT | 0.5854 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5401 |
| Honey Bee Toxicity | High HBT | 0.5888 |
| Biodegradation | Ready biodegradable | 0.9203 |
| Acute Oral Toxicity | III | 0.4633 |
| Carcinogenicity (Three-class) | Non-required | 0.6125 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.5229 | LogS |
| Caco-2 Permeability | 1.7067 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5905 | LD50, mol/kg |
| Fish Toxicity | 2.0159 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3650 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyridines and derivatives |
| Subclass | Pyridinecarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyridinecarboxylic acids |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Pyridine carboxylic acid - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid group. |
From ClassyFire