o-(ETHOXYMETHYL)PHENOL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | alpha-ETHOXY-o-CRESOL, 2-(ETHOXYMETHYL)HYDROXYBENZENE, o-HYDROXYBENZYL ETHYL ETHER |
| Chemical Names: | o-(ETHOXYMETHYL)PHENOL |
| CAS number: | 20920-83-6 |
| COE number: | 11905 |
| JECFA number: | 714 |
| FEMA number: | 3485 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2000 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 901-JECFA 55/44 |
| Tox Monograph: | FAS 46-JECFA 55/165 |
| Specification: | COMPENDIUM ADDENDUM 8/FNP 52 Add.8/170 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 3486665 |
| IUPAC Name | 2-(ethoxymethyl)phenol |
| InChI | InChI=1S/C9H12O2/c1-2-11-7-8-5-3-4-6-9(8)10/h3-6,10H,2,7H2,1H3 |
| InChI Key | GNNUWFUVNWRCEO-UHFFFAOYSA-N |
| Canonical SMILES | CCOCC1=CC=CC=C1O |
| Molecular Formula | C9H12O2 |
| Wikipedia | 2-(ethoxymethyl)phenol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 152.193 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 104.0 |
| 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 A A A g I A A I i A A G C I g I J y K C M R q C c A A l w B E I u A e A w C A O A A A A A A A I A A A A A A A A A B A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 29.5 |
| Monoisotopic Mass | 152.084 |
| Exact Mass | 152.084 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9340 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7459 |
| P-glycoprotein Substrate | Substrate | 0.5181 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7410 |
| Non-inhibitor | 0.9221 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7614 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8597 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7968 |
| CYP450 2D6 Substrate | Non-substrate | 0.7891 |
| CYP450 3A4 Substrate | Non-substrate | 0.7044 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7436 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9251 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9161 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6248 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9713 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7457 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7437 |
| Non-inhibitor | 0.9005 | |
| AMES Toxicity | Non AMES toxic | 0.8111 |
| Carcinogens | Non-carcinogens | 0.7628 |
| Fish Toxicity | High FHMT | 0.7287 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7500 |
| Honey Bee Toxicity | High HBT | 0.7497 |
| Biodegradation | Ready biodegradable | 0.6891 |
| Acute Oral Toxicity | III | 0.8130 |
| Carcinogenicity (Three-class) | Non-required | 0.6109 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.6413 | LogS |
| Caco-2 Permeability | 1.5887 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2775 | LD50, mol/kg |
| Fish Toxicity | 1.5802 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0924 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzylethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzylethers |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzylether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - 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 benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene). |
From ClassyFire