VANILLYL ETHYL ETHER
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | VANILLYL ETHYL ETHER |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 13184-86-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61586 |
| IUPAC Name | 4-(ethoxymethyl)-2-methoxyphenol |
| InChI | InChI=1S/C10H14O3/c1-3-13-7-8-4-5-9(11)10(6-8)12-2/h4-6,11H,3,7H2,1-2H3 |
| InChI Key | KOCVACNWDMSLBM-UHFFFAOYSA-N |
| Canonical SMILES | CCOCC1=CC(=C(C=C1)O)OC |
| Molecular Formula | C10H14O3 |
| Wikipedia | vanillyl ethyl ether |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 182.219 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 138.0 |
| 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 C A A A D A S g m A I y B o A A B g 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 G M R q C c C M k w B E L u A f A 4 D w 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 | 38.7 |
| Monoisotopic Mass | 182.094 |
| Exact Mass | 182.094 |
| 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+ | 0.7783 |
| Human Intestinal Absorption | HIA+ | 0.9955 |
| Caco-2 Permeability | Caco2+ | 0.8313 |
| P-glycoprotein Substrate | Substrate | 0.5676 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7778 |
| Non-inhibitor | 0.8113 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7897 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8805 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8163 |
| CYP450 2D6 Substrate | Non-substrate | 0.7699 |
| CYP450 3A4 Substrate | Non-substrate | 0.6144 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5704 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8940 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9102 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7893 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9335 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8079 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9152 |
| Non-inhibitor | 0.8484 | |
| AMES Toxicity | Non AMES toxic | 0.9077 |
| Carcinogens | Non-carcinogens | 0.7927 |
| Fish Toxicity | High FHMT | 0.5662 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7190 |
| Honey Bee Toxicity | High HBT | 0.7282 |
| Biodegradation | Not ready biodegradable | 0.5337 |
| Acute Oral Toxicity | III | 0.8398 |
| Carcinogenicity (Three-class) | Non-required | 0.6234 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.8131 | LogS |
| Caco-2 Permeability | 1.4131 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1752 | LD50, mol/kg |
| Fish Toxicity | 2.3027 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4623 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenols |
| Subclass | Methoxyphenols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Methoxyphenols |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Methoxyphenol - Benzylether - Phenoxy compound - Methoxybenzene - Phenol ether - Anisole - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Monocyclic benzene moiety - 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 methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. |
From ClassyFire