METHYL PHENETHYL ETHER
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | METHYL PHENETHYL ETHER |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 3558-60-9 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 19089 |
| IUPAC Name | 2-methoxyethylbenzene |
| InChI | InChI=1S/C9H12O/c1-10-8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3 |
| InChI Key | CQLYXIUHVFRXLT-UHFFFAOYSA-N |
| Canonical SMILES | COCCC1=CC=CC=C1 |
| Molecular Formula | C9H12O |
| Wikipedia | methyl phenethyl ether |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 136.194 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Complexity | 74.8 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w 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 w A A A A A A A A A A A B A A A A G g A A A A A A D A C g m A I y A I A A B A C A A i B C A A A C A A A g A A A I i A A A A I g I I C K A E R C A I A A k w A E I i A e A w K A O 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 | 9.2 |
| Monoisotopic Mass | 136.089 |
| Exact Mass | 136.089 |
| 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+ | 0.9906 |
| Human Intestinal Absorption | HIA+ | 0.9965 |
| Caco-2 Permeability | Caco2+ | 0.8470 |
| P-glycoprotein Substrate | Non-substrate | 0.5894 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9161 |
| Non-inhibitor | 0.9603 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6633 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5376 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7867 |
| CYP450 2D6 Substrate | Non-substrate | 0.7396 |
| CYP450 3A4 Substrate | Non-substrate | 0.6391 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5318 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9522 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9360 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7679 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9758 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8960 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7024 |
| Non-inhibitor | 0.8985 | |
| AMES Toxicity | Non AMES toxic | 0.7991 |
| Carcinogens | Non-carcinogens | 0.7544 |
| Fish Toxicity | High FHMT | 0.6274 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8998 |
| Honey Bee Toxicity | High HBT | 0.6610 |
| Biodegradation | Ready biodegradable | 0.7468 |
| Acute Oral Toxicity | III | 0.8916 |
| Carcinogenicity (Three-class) | Non-required | 0.5362 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2539 | LogS |
| Caco-2 Permeability | 1.8351 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4894 | LD50, mol/kg |
| Fish Toxicity | 1.5087 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1483 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzene and substituted derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Monocyclic benzene moiety - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
From ClassyFire