2-Ethyl-(3,5 or 6)-methoxypyrazine (85%) and 2-Methyl-(3,5 or 6)-methoxypyrazine (13%)
Relevant Data
Food Additives Approved by WHO:
General Information
| Chemical name | 2-Ethyl-(3,5 or 6)-methoxypyrazine (85%) and 2-Methyl-(3,5 or 6)-methoxypyrazine (13%) |
| CAS number | 25680-58-4 68039-50-9 67845-38-9 2847-30-5 2882-22-6 2882-21-5 |
| COE number | 11329 |
| JECFA number | 789 |
| Flavouring type | substances |
| FL No. | 14.077 |
| 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 | 33135 |
| IUPAC Name | 2-ethyl-3-methoxypyrazine |
| InChI | InChI=1S/C7H10N2O/c1-3-6-7(10-2)9-5-4-8-6/h4-5H,3H2,1-2H3 |
| InChI Key | DPCILIMHENXHQX-UHFFFAOYSA-N |
| Canonical SMILES | CCC1=NC=CN=C1OC |
| Molecular Formula | C7H10N2O |
| Wikipedia | 2-ethyl-3-methoxypyrazine |
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 B 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 V A C A E A A D Q 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 = = |
| 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+ | 0.9858 |
| Human Intestinal Absorption | HIA+ | 0.9776 |
| Caco-2 Permeability | Caco2+ | 0.6541 |
| P-glycoprotein Substrate | Non-substrate | 0.5865 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9300 |
| Non-inhibitor | 0.9948 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8438 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7420 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8438 |
| CYP450 2D6 Substrate | Non-substrate | 0.7002 |
| CYP450 3A4 Substrate | Non-substrate | 0.5253 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6336 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9514 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9457 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7148 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9605 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6464 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9732 |
| Non-inhibitor | 0.8954 | |
| AMES Toxicity | Non AMES toxic | 0.7723 |
| Carcinogens | Non-carcinogens | 0.9397 |
| Fish Toxicity | Low FHMT | 0.9388 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8497 |
| Honey Bee Toxicity | Low HBT | 0.6248 |
| Biodegradation | Not ready biodegradable | 0.9772 |
| Acute Oral Toxicity | III | 0.7594 |
| Carcinogenicity (Three-class) | Non-required | 0.6570 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.1228 | LogS |
| Caco-2 Permeability | 1.3833 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4467 | LD50, mol/kg |
| Fish Toxicity | 2.3373 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2105 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Diazines |
| Subclass | Pyrazines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Methoxypyrazines |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Methoxypyrazine - Alkyl aryl ether - Heteroaromatic compound - Azacycle - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as methoxypyrazines. These are pyrazines containing a methoxyl group attached to the pyrazine ring. |
From ClassyFire