5-ETHYL-2,3-DIMETHYLPYRAZINE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| CAS number: | 15707-34-3 |
| JECFA number: | 2126 |
| FEMA number: | 4434 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2012 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 974-JECFA 76 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 27460 |
| IUPAC Name | 5-ethyl-2,3-dimethylpyrazine |
| InChI | InChI=1S/C8H12N2/c1-4-8-5-9-6(2)7(3)10-8/h5H,4H2,1-3H3 |
| InChI Key | CIBKSMZEVHTQLG-UHFFFAOYSA-N |
| Canonical SMILES | CCC1=CN=C(C(=N1)C)C |
| Molecular Formula | C8H12N2 |
| Wikipedia | 5-ethyl-2,3-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 B A g Q A U A A A A A A D A 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 | 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+ | 0.9829 |
| Human Intestinal Absorption | HIA+ | 0.9742 |
| Caco-2 Permeability | Caco2+ | 0.7013 |
| P-glycoprotein Substrate | Non-substrate | 0.5988 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7308 |
| Non-inhibitor | 0.9961 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8179 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5736 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8647 |
| CYP450 2D6 Substrate | Non-substrate | 0.7417 |
| CYP450 3A4 Substrate | Non-substrate | 0.7017 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7326 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9124 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8560 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8164 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9313 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7243 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9579 |
| Non-inhibitor | 0.8841 | |
| AMES Toxicity | Non AMES toxic | 0.9130 |
| Carcinogens | Non-carcinogens | 0.8417 |
| Fish Toxicity | Low FHMT | 0.8153 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8752 |
| Honey Bee Toxicity | Low HBT | 0.6646 |
| Biodegradation | Not ready biodegradable | 0.9862 |
| Acute Oral Toxicity | III | 0.4948 |
| Carcinogenicity (Three-class) | Non-required | 0.5867 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4225 | LogS |
| Caco-2 Permeability | 1.7012 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4222 | LD50, mol/kg |
| Fish Toxicity | 2.0478 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4647 | 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