2-ETHOXY-3-ETHYLPYRAZINE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 2-ETHOXY-3-ETHYLPYRAZINE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 35243-43-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 520722 |
| IUPAC Name | 2-ethoxy-3-ethylpyrazine |
| InChI | InChI=1S/C8H12N2O/c1-3-7-8(11-4-2)10-6-5-9-7/h5-6H,3-4H2,1-2H3 |
| InChI Key | TYSHGGVMHVIOMH-UHFFFAOYSA-N |
| Canonical SMILES | CCC1=NC=CN=C1OCC |
| Molecular Formula | C8H12N2O |
| Wikipedia | 2-ethoxy-3-ethylpyrazine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 152.197 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 108.0 |
| 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 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 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 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 | 152.095 |
| Exact Mass | 152.095 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9755 |
| Human Intestinal Absorption | HIA+ | 0.9936 |
| Caco-2 Permeability | Caco2+ | 0.6417 |
| P-glycoprotein Substrate | Non-substrate | 0.6162 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8917 |
| Non-inhibitor | 0.9953 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8025 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8442 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8533 |
| CYP450 2D6 Substrate | Non-substrate | 0.6957 |
| CYP450 3A4 Substrate | Non-substrate | 0.5487 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7897 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9072 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9634 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6308 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7805 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5830 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9683 |
| Non-inhibitor | 0.9245 | |
| AMES Toxicity | Non AMES toxic | 0.7710 |
| Carcinogens | Non-carcinogens | 0.9202 |
| Fish Toxicity | Low FHMT | 0.8307 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5766 |
| Honey Bee Toxicity | Low HBT | 0.6440 |
| Biodegradation | Not ready biodegradable | 0.9673 |
| Acute Oral Toxicity | III | 0.7925 |
| Carcinogenicity (Three-class) | Non-required | 0.7029 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5806 | LogS |
| Caco-2 Permeability | 1.4632 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3868 | LD50, mol/kg |
| Fish Toxicity | 2.2515 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1331 | 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