Benzyl methyl ether
General Information
| Chemical name | Benzyl methyl ether |
| CAS number | 538-86-3 |
| COE number | 10910 |
| Flavouring type | substances |
| FL No. | 03.011 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 10869 |
| IUPAC Name | methoxymethylbenzene |
| InChI | InChI=1S/C8H10O/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3 |
| InChI Key | GQKZBCPTCWJTAS-UHFFFAOYSA-N |
| Canonical SMILES | COCC1=CC=CC=C1 |
| Molecular Formula | C8H10O |
| Wikipedia | benzyl methyl ether |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 122.167 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 65.0 |
| 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 C I g I J i K A M R i A M A A k w A E I q A e A w C 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 | 122.073 |
| Exact Mass | 122.073 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9885 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8503 |
| P-glycoprotein Substrate | Non-substrate | 0.6744 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9451 |
| Non-inhibitor | 0.8874 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7621 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5684 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8018 |
| CYP450 2D6 Substrate | Non-substrate | 0.8691 |
| CYP450 3A4 Substrate | Non-substrate | 0.7231 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5325 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9490 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9339 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8173 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9834 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8383 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8282 |
| Non-inhibitor | 0.9379 | |
| AMES Toxicity | Non AMES toxic | 0.9279 |
| Carcinogens | Non-carcinogens | 0.6036 |
| Fish Toxicity | High FHMT | 0.6541 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8540 |
| Honey Bee Toxicity | High HBT | 0.7187 |
| Biodegradation | Ready biodegradable | 0.7348 |
| Acute Oral Toxicity | III | 0.8894 |
| Carcinogenicity (Three-class) | Non-required | 0.4776 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.7445 | LogS |
| Caco-2 Permeability | 1.8227 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4604 | LD50, mol/kg |
| Fish Toxicity | 1.9955 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4541 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzylethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzylethers |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzylether - 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 benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene). |
From ClassyFire