BENZYL ISOEUGENYL ETHER
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | trans-1-BENZYLOXY-2-METHOXY-4(1-PROPENYL)-BENZENE |
| CAS number: | 120-11-6 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 1980 |
| Meeting: | 24 |
| Specs Code: | N,T |
| Specification: | FNP 17-JECFA 24/15; COMPENDIUM/201 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 764139 |
| IUPAC Name | 2-methoxy-1-phenylmethoxy-4-[(E)-prop-1-enyl]benzene |
| InChI | InChI=1S/C17H18O2/c1-3-7-14-10-11-16(17(12-14)18-2)19-13-15-8-5-4-6-9-15/h3-12H,13H2,1-2H3/b7-3+ |
| InChI Key | YKSSSKBJDZDZTD-XVNBXDOJSA-N |
| Canonical SMILES | CC=CC1=CC(=C(C=C1)OCC2=CC=CC=C2)OC |
| Molecular Formula | C17H18O2 |
| Wikipedia | (E)-isoeugenyl benzyl ether |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 254.329 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Complexity | 268.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 4 M 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 S g m A I y B o A A B A C A A i B C A A A C C A A g I A A I i A A G i I g N J i K E M R q C O C K k w B E K q A e A w D A O I A A B A A A A Q A B A A A I A A A C A A A A A A A A A A A = = |
| Topological Polar Surface Area | 18.5 |
| Monoisotopic Mass | 254.131 |
| Exact Mass | 254.131 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| 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+ | 0.9395 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.9114 |
| P-glycoprotein Substrate | Non-substrate | 0.6495 |
| P-glycoprotein Inhibitor | Inhibitor | 0.6482 |
| Inhibitor | 0.6851 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7118 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8708 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7643 |
| CYP450 2D6 Substrate | Non-substrate | 0.7191 |
| CYP450 3A4 Substrate | Substrate | 0.5147 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9592 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6462 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7764 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.9148 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7257 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.9305 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8855 |
| Non-inhibitor | 0.7918 | |
| AMES Toxicity | Non AMES toxic | 0.9123 |
| Carcinogens | Non-carcinogens | 0.8279 |
| Fish Toxicity | High FHMT | 0.8949 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9864 |
| Honey Bee Toxicity | High HBT | 0.8066 |
| Biodegradation | Not ready biodegradable | 0.7615 |
| Acute Oral Toxicity | III | 0.8625 |
| Carcinogenicity (Three-class) | Non-required | 0.5640 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.9384 | LogS |
| Caco-2 Permeability | 1.7780 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6841 | LD50, mol/kg |
| Fish Toxicity | 0.4998 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6555 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenol ethers |
| Subclass | Anisoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Anisoles |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenoxy compound - Methoxybenzene - Styrene - Anisole - Alkyl aryl ether - Monocyclic benzene moiety - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. |
From ClassyFire