3,(5- or 6)-Dimethyl-2-ethylpyrazine
Relevant Data
Food Additives Approved by WHO:
General Information
| Chemical name | 3,(5- or 6)-Dimethyl-2-ethylpyrazine |
| CAS number | 55031-15-7 |
| COE number | 727 |
| JECFA number | 775 |
| Flavouring type | substances |
| FL No. | 14.100 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | About 50% 2-ethyl-3,5-dimethylpyrazine; about 50% 2-ethyl-3,6-dimethylpyrazine |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 26334 |
| IUPAC Name | 2-ethyl-3,5-dimethylpyrazine |
| InChI | InChI=1S/C8H12N2/c1-4-8-7(3)10-6(2)5-9-8/h5H,4H2,1-3H3 |
| InChI Key | JZBCTZLGKSYRSF-UHFFFAOYSA-N |
| Canonical SMILES | CCC1=NC=C(N=C1C)C |
| Molecular Formula | C8H12N2 |
| Wikipedia | 2-ethyl-3,5-dimethylpyrazine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 136.198 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 103.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B z 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 s A A A A A A A A A A A B g A A A H A A A A A A A C A j B F g Q u g B I I E A C g A R R n R A A A g C Q x E i A A W A A 4 c A g A Y E J A g Q A U A A A g A A D I S 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 A A A A A = = |
| Topological Polar Surface Area | 25.8 |
| Monoisotopic Mass | 136.1 |
| Exact Mass | 136.1 |
| 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+ | 0.9745 |
| Human Intestinal Absorption | HIA+ | 0.9837 |
| Caco-2 Permeability | Caco2+ | 0.7242 |
| P-glycoprotein Substrate | Non-substrate | 0.5288 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7711 |
| Non-inhibitor | 1.0000 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8033 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5339 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8467 |
| CYP450 2D6 Substrate | Non-substrate | 0.7120 |
| CYP450 3A4 Substrate | Non-substrate | 0.7246 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7412 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9129 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8631 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8288 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8809 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7911 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9651 |
| Non-inhibitor | 0.9315 | |
| AMES Toxicity | Non AMES toxic | 0.9131 |
| Carcinogens | Non-carcinogens | 0.8646 |
| Fish Toxicity | Low FHMT | 0.5157 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8857 |
| Honey Bee Toxicity | Low HBT | 0.6455 |
| Biodegradation | Not ready biodegradable | 0.9850 |
| Acute Oral Toxicity | II | 0.7215 |
| Carcinogenicity (Three-class) | Non-required | 0.6265 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4179 | LogS |
| Caco-2 Permeability | 1.7928 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4438 | LD50, mol/kg |
| Fish Toxicity | 1.8955 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7126 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Diazines |
| Subclass | Pyrazines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyrazines |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Pyrazine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyrazines. These are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. |
From ClassyFire