2-ETHYL-6-METHYLPYRAZINE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 2-ETHYL-6-METHYL-1,4-DIAZINE |
| Chemical Names: | 2-ETHYL-6-METHYLPYRAZINE |
| CAS number: | 36731-41-6 |
| COE number: | 11331 |
| JECFA number: | 769 |
| FEMA number: | 3919 |
| 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.9/128 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 175170 |
| IUPAC Name | 2-ethoxy-3-propan-2-ylpyrazine |
| InChI | InChI=1S/C9H14N2O/c1-4-12-9-8(7(2)3)10-5-6-11-9/h5-7H,4H2,1-3H3 |
| InChI Key | LTAUBPVQMBOANV-UHFFFAOYSA-N |
| Canonical SMILES | CCOC1=NC=CN=C1C(C)C |
| Molecular Formula | C9H14N2O |
| Wikipedia | 2-ethoxy-3-isopropylpyrazine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 166.224 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 128.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B z 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 D Q 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 x c i A I U A A 9 c A g G Y E B E g A I f C C C E A A D Q Q A A A A A A 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 A A A A = = |
| Topological Polar Surface Area | 35.0 |
| Monoisotopic Mass | 166.111 |
| Exact Mass | 166.111 |
| 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+ | 0.9751 |
| Human Intestinal Absorption | HIA+ | 0.9926 |
| Caco-2 Permeability | Caco2+ | 0.6493 |
| P-glycoprotein Substrate | Non-substrate | 0.6194 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8487 |
| Non-inhibitor | 0.9951 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8992 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8612 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8352 |
| CYP450 2D6 Substrate | Non-substrate | 0.6695 |
| CYP450 3A4 Substrate | Non-substrate | 0.5174 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8067 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9045 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9505 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6108 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8600 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6758 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9867 |
| Non-inhibitor | 0.9143 | |
| AMES Toxicity | Non AMES toxic | 0.7961 |
| Carcinogens | Non-carcinogens | 0.9157 |
| Fish Toxicity | Low FHMT | 0.7782 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5308 |
| Honey Bee Toxicity | Low HBT | 0.5502 |
| Biodegradation | Not ready biodegradable | 0.9784 |
| Acute Oral Toxicity | III | 0.7474 |
| Carcinogenicity (Three-class) | Non-required | 0.6480 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0695 | LogS |
| Caco-2 Permeability | 1.6860 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3405 | LD50, mol/kg |
| Fish Toxicity | 1.8709 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1226 | 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