ISOEUGENYL ETHYL ETHER
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | ISOEUGENYL ETHYL ETHER |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 7784-67-0 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5382490 |
| IUPAC Name | 1-ethoxy-2-methoxy-4-[(E)-prop-1-enyl]benzene |
| InChI | InChI=1S/C12H16O2/c1-4-6-10-7-8-11(14-5-2)12(9-10)13-3/h4,6-9H,5H2,1-3H3/b6-4+ |
| InChI Key | AOSKXPFBGRLCEG-GQCTYLIASA-N |
| Canonical SMILES | CCOC1=C(C=C(C=C1)C=CC)OC |
| Molecular Formula | C12H16O2 |
| Wikipedia | (E)-isoeugenyl ethyl ether |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 192.258 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 177.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e 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 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 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 | 192.115 |
| Exact Mass | 192.115 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.9161 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8959 |
| P-glycoprotein Substrate | Non-substrate | 0.6717 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5057 |
| Non-inhibitor | 0.6842 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8439 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8449 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8165 |
| CYP450 2D6 Substrate | Non-substrate | 0.6307 |
| CYP450 3A4 Substrate | Non-substrate | 0.5000 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8412 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8750 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8895 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5948 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8474 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7360 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8902 |
| Non-inhibitor | 0.8798 | |
| AMES Toxicity | Non AMES toxic | 0.8614 |
| Carcinogens | Non-carcinogens | 0.7409 |
| Fish Toxicity | High FHMT | 0.7295 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9839 |
| Honey Bee Toxicity | High HBT | 0.8536 |
| Biodegradation | Not ready biodegradable | 0.5418 |
| Acute Oral Toxicity | III | 0.8852 |
| Carcinogenicity (Three-class) | Non-required | 0.5393 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7852 | LogS |
| Caco-2 Permeability | 1.8075 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7718 | LD50, mol/kg |
| Fish Toxicity | 1.5347 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3069 | 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