ISOEUGENYL METHYL ETHER
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 1,2-DIMETHOXY-4-(1-PROPENYL)BENZENE, METHYL ISOEUGENOL |
| Chemical Names: | 1,2-DIMETHOXY-4-(1-PROPENYL)BENZENE |
| CAS number: | 93-16-3 |
| COE number: | 186 |
| JECFA number: | 1266 |
| FEMA number: | 2476 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2003 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 922-JECFA 61/96 |
| Tox Monograph: | FAS 52-JECFA 61/389 |
| Specification: | COMPENDIUM ADDENDUM 11/FNP 52 Add. 11/117 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7128 |
| IUPAC Name | 1,2-dimethoxy-4-prop-1-enylbenzene |
| InChI | InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3 |
| InChI Key | NNWHUJCUHAELCL-UHFFFAOYSA-N |
| Canonical SMILES | CC=CC1=CC(=C(C=C1)OC)OC |
| Molecular Formula | C11H14O2 |
| Wikipedia | methyl isoeugenol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 178.231 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 166.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w 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 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 S A 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 A M C I k w B E K q A e A w B 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 | 178.099 |
| Exact Mass | 178.099 |
| 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 | 1 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9299 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.9121 |
| P-glycoprotein Substrate | Non-substrate | 0.7178 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6167 |
| Non-inhibitor | 0.8695 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8800 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7470 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7839 |
| CYP450 2D6 Substrate | Non-substrate | 0.5756 |
| CYP450 3A4 Substrate | Non-substrate | 0.5160 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6061 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9709 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9295 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6790 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8461 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5947 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8965 |
| Non-inhibitor | 0.9178 | |
| AMES Toxicity | Non AMES toxic | 0.8639 |
| Carcinogens | Non-carcinogens | 0.7937 |
| Fish Toxicity | High FHMT | 0.7881 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8928 |
| Honey Bee Toxicity | High HBT | 0.8771 |
| Biodegradation | Not ready biodegradable | 0.6396 |
| Acute Oral Toxicity | III | 0.8765 |
| Carcinogenicity (Three-class) | Non-required | 0.4544 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.0724 | LogS |
| Caco-2 Permeability | 1.8581 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8846 | LD50, mol/kg |
| Fish Toxicity | 1.3944 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6605 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Methoxybenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dimethoxybenzenes |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | O-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Styrene - Phenol ether - Anisole - Alkyl aryl ether - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. |
From ClassyFire