2,6-Dimethoxyphenol
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 2,6-Dimethoxyphenol |
| CAS number | 91-10-1 |
| COE number | 2233 |
| JECFA number | 721 |
| Flavouring type | substances |
| FL No. | 04.036 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7041 |
| IUPAC Name | 2,6-dimethoxyphenol |
| InChI | InChI=1S/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3 |
| InChI Key | KLIDCXVFHGNTTM-UHFFFAOYSA-N |
| Canonical SMILES | COC1=C(C(=CC=C1)OC)O |
| Molecular Formula | C8H10O3 |
| Wikipedia | syringol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 154.165 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| 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 C A S A k A I y B o A A B g C A A C B C A A A C C A A g I A A I i A A G i I g N J y K G M R q A c C M l w B U L u A e A Y A w A A A A A C A A A Q A A A A A A Q A A C A A A A A A A A A A A = = |
| Topological Polar Surface Area | 38.7 |
| Monoisotopic Mass | 154.063 |
| Exact Mass | 154.063 |
| 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+ | 0.8584 |
| Human Intestinal Absorption | HIA+ | 0.9918 |
| Caco-2 Permeability | Caco2+ | 0.8734 |
| P-glycoprotein Substrate | Non-substrate | 0.6854 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8180 |
| Non-inhibitor | 0.8833 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8882 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8791 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8059 |
| CYP450 2D6 Substrate | Non-substrate | 0.8091 |
| CYP450 3A4 Substrate | Non-substrate | 0.6392 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6341 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9874 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9477 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7387 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9436 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7756 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9552 |
| Non-inhibitor | 0.9476 | |
| AMES Toxicity | Non AMES toxic | 0.8927 |
| Carcinogens | Non-carcinogens | 0.8331 |
| Fish Toxicity | High FHMT | 0.5206 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7140 |
| Honey Bee Toxicity | High HBT | 0.8048 |
| Biodegradation | Ready biodegradable | 0.5197 |
| Acute Oral Toxicity | III | 0.8523 |
| Carcinogenicity (Three-class) | Non-required | 0.5525 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.8467 | LogS |
| Caco-2 Permeability | 1.3655 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4169 | LD50, mol/kg |
| Fish Toxicity | 1.6634 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2323 | 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 | M-dimethoxybenzene - Dimethoxybenzene - 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