2-METHOXY-6-(2-PROPENYL)PHENOL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 2-ALLYL-6-METHOXYPHENOL, o-EUGENOL |
| Chemical Names: | 2-ALLYL-6-METHOXYPHENOL |
| CAS number: | 579-60-2 |
| JECFA number: | 1528 |
| FEMA number: | 4490 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2008 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | RS 952-JECFA 69/153 |
| Tox Monograph: | FAS 60-JECFA 69/629 |
| Specification: | FAO JECFA Monographs 5/135 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 347577 |
| IUPAC Name | 2-methoxy-6-prop-2-enylphenol |
| InChI | InChI=1S/C10H12O2/c1-3-5-8-6-4-7-9(12-2)10(8)11/h3-4,6-7,11H,1,5H2,2H3 |
| InChI Key | LREHGXOCZVBABG-UHFFFAOYSA-N |
| Canonical SMILES | COC1=CC=CC(=C1O)CC=C |
| Molecular Formula | C10H12O2 |
| Wikipedia | 6-allylguaiacol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 164.204 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 145.0 |
| 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 A 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 A c C M k w B E L u A e A w L A O A A A B A A A I Q A A A A A I A A B C A A A A A A A A A A A = = |
| Topological Polar Surface Area | 29.5 |
| Monoisotopic Mass | 164.084 |
| Exact Mass | 164.084 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.8862 |
| Human Intestinal Absorption | HIA+ | 0.9896 |
| Caco-2 Permeability | Caco2+ | 0.8156 |
| P-glycoprotein Substrate | Non-substrate | 0.6632 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6247 |
| Non-inhibitor | 0.6922 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8443 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7896 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7730 |
| CYP450 2D6 Substrate | Non-substrate | 0.7881 |
| CYP450 3A4 Substrate | Non-substrate | 0.6401 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5844 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8818 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9002 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5872 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8669 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5765 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8570 |
| Non-inhibitor | 0.9268 | |
| AMES Toxicity | Non AMES toxic | 0.9079 |
| Carcinogens | Non-carcinogens | 0.8762 |
| Fish Toxicity | High FHMT | 0.9435 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9780 |
| Honey Bee Toxicity | High HBT | 0.8099 |
| Biodegradation | Ready biodegradable | 0.5081 |
| Acute Oral Toxicity | III | 0.8447 |
| Carcinogenicity (Three-class) | Non-required | 0.5996 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9591 | LogS |
| Caco-2 Permeability | 1.5057 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0904 | LD50, mol/kg |
| Fish Toxicity | 1.2823 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2504 | 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 - Phenoxy compound - Methoxybenzene - Phenol ether - Anisole - 1-hydroxy-4-unsubstituted benzenoid - 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 methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. |
From ClassyFire