2-METHYL-3,5 OR 6-ETHOXYPYRAZINE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 2-ETHOXY-3 OR 5 OR 6-METHYLPYRAZINE |
| Chemical Names: | 2-METHYL-3-ETHOXYPYRAZINE AND 2-METHYL-5-ETHOXYPYRAZINE AND 2-METHYL-6-ETHOXYPYRAZINE |
| CAS number: | 32737-14-7; 67845-34-5; 53163-97-6 |
| COE number: | 11921 |
| JECFA number: | 793 |
| FEMA number: | 3569 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2001 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 909-JECFA 57/51 |
| Tox Monograph: | FAS 48-JECFA 57/135 |
| Specification: | COMPENDIUM ADDENDUM 9/FNP 52 Add.9/132 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 122941 |
| IUPAC Name | 2-ethoxy-3-methylpyrazine |
| InChI | InChI=1S/C7H10N2O/c1-3-10-7-6(2)8-4-5-9-7/h4-5H,3H2,1-2H3 |
| InChI Key | MMKWCKGYULOKET-UHFFFAOYSA-N |
| Canonical SMILES | CCOC1=NC=CN=C1C |
| Molecular Formula | C7H10N2O |
| Wikipedia | 2-methyl-3-ethoxypyrazine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 138.17 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Complexity | 97.6 |
| CACTVS Substructure Key Fingerprint | A A A D c c B j I 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 C A j h l g Y u h B I I F A C g A R R n R A Q A i C Q R c i A I U A A 9 c A A G Q E B E A A A f C C C A A A D Q 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 A A A A A A A A = = |
| Topological Polar Surface Area | 35.0 |
| Monoisotopic Mass | 138.079 |
| Exact Mass | 138.079 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9888 |
| Human Intestinal Absorption | HIA+ | 0.9873 |
| Caco-2 Permeability | Caco2+ | 0.6355 |
| P-glycoprotein Substrate | Non-substrate | 0.6475 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9228 |
| Non-inhibitor | 0.9936 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8791 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8025 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8542 |
| CYP450 2D6 Substrate | Non-substrate | 0.7253 |
| CYP450 3A4 Substrate | Non-substrate | 0.5705 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7951 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9044 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9518 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6155 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9301 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6337 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9829 |
| Non-inhibitor | 0.8873 | |
| AMES Toxicity | Non AMES toxic | 0.7519 |
| Carcinogens | Non-carcinogens | 0.9212 |
| Fish Toxicity | Low FHMT | 0.9313 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7920 |
| Honey Bee Toxicity | Low HBT | 0.6318 |
| Biodegradation | Not ready biodegradable | 0.9617 |
| Acute Oral Toxicity | III | 0.8466 |
| Carcinogenicity (Three-class) | Non-required | 0.6343 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.7662 | LogS |
| Caco-2 Permeability | 1.5170 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3064 | LD50, mol/kg |
| Fish Toxicity | 2.3005 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1239 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Ethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Alkyl aryl ethers |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Alkyl aryl ether - Pyrazine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group. |
From ClassyFire