DIPHENYL ETHER
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | DIPHENYL ETHER |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 101-84-8 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7583 |
| IUPAC Name | phenoxybenzene |
| InChI | InChI=1S/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H |
| InChI Key | USIUVYZYUHIAEV-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C(C=C1)OC2=CC=CC=C2 |
| Molecular Formula | C12H10O |
| Wikipedia | diphenyl ether |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 170.211 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 116.0 |
| 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 C A S A k A A w B o A A B A C A A C B C A A A C C A A g I A A I i A A G C I g M J i K E M R q C O C C k w B E I q A e 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 = = |
| Topological Polar Surface Area | 9.2 |
| Monoisotopic Mass | 170.073 |
| Exact Mass | 170.073 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9714 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.9037 |
| P-glycoprotein Substrate | Non-substrate | 0.7590 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8220 |
| Non-inhibitor | 0.9468 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7769 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7731 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7886 |
| CYP450 2D6 Substrate | Non-substrate | 0.9048 |
| CYP450 3A4 Substrate | Non-substrate | 0.6956 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8964 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6768 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9427 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.8475 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9547 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7246 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8313 |
| Non-inhibitor | 0.8954 | |
| AMES Toxicity | Non AMES toxic | 0.9153 |
| Carcinogens | Non-carcinogens | 0.7582 |
| Fish Toxicity | High FHMT | 0.9282 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9863 |
| Honey Bee Toxicity | High HBT | 0.8669 |
| Biodegradation | Not ready biodegradable | 0.6321 |
| Acute Oral Toxicity | III | 0.8735 |
| Carcinogenicity (Three-class) | Warning | 0.5040 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.7956 | LogS |
| Caco-2 Permeability | 1.6015 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8105 | LD50, mol/kg |
| Fish Toxicity | 0.6035 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.3481 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Diphenylethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Diphenylethers |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Diphenylether - Polyphenyl ether - Diaryl ether - Phenoxy compound - Phenol ether - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. |
From ClassyFire