DIBENZYL ETHER
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | DIBENZYL ETHER |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 103-50-4 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7657 |
| IUPAC Name | phenylmethoxymethylbenzene |
| InChI | InChI=1S/C14H14O/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10H,11-12H2 |
| InChI Key | MHDVGSVTJDSBDK-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C(C=C1)COCC2=CC=CC=C2 |
| Molecular Formula | C14H14O |
| Wikipedia | dibenzyl ether |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 198.265 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| Complexity | 137.0 |
| 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 Y A A A A A A A A A A B Q A A A G g A A A A A A D A C g m A I w 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 C 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 | 198.104 |
| Exact Mass | 198.104 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| 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+ | 0.9859 |
| Human Intestinal Absorption | HIA+ | 0.9956 |
| Caco-2 Permeability | Caco2+ | 0.8352 |
| P-glycoprotein Substrate | Non-substrate | 0.6688 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8413 |
| Non-inhibitor | 0.8177 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6371 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6423 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8164 |
| CYP450 2D6 Substrate | Non-substrate | 0.9145 |
| CYP450 3A4 Substrate | Non-substrate | 0.7810 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8292 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7269 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9412 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.7673 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9671 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7535 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7874 |
| Non-inhibitor | 0.8654 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.5200 |
| Fish Toxicity | High FHMT | 0.8703 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9839 |
| Honey Bee Toxicity | High HBT | 0.7234 |
| Biodegradation | Not ready biodegradable | 0.7726 |
| Acute Oral Toxicity | III | 0.9310 |
| Carcinogenicity (Three-class) | Non-required | 0.3834 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.2851 | LogS |
| Caco-2 Permeability | 1.7785 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8679 | LD50, mol/kg |
| Fish Toxicity | 1.1166 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8618 | 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