2,6-DIMETHOXYPHENOL
Relevant Data
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 2-HYDROXY-1,3-DIMETHOXYBENZENE, PYROGALLOL 1,3-DIMETHYL ETHER, SYRINGOL |
| Chemical Names: | 2,6-DIMETHOXYPHENOL |
| CAS number: | 1991-10-1 |
| COE number: | 2233 |
| JECFA number: | 721 |
| FEMA number: | 3137 |
| 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 | 61206 |
| IUPAC Name | 6,10,14-trimethylpentadeca-5,9,13-trien-2-one |
| InChI | InChI=1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3 |
| InChI Key | LTUMRKDLVGQMJU-UHFFFAOYSA-N |
| Canonical SMILES | CC(=CCCC(=CCCC(=CCCC(=O)C)C)C)C |
| Molecular Formula | C18H30O |
| Wikipedia | (5Z,9E)-farnesyl acetone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 262.437 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 9 |
| Complexity | 352.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 4 I 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 A A A A A A A A A A A A A A A A A G g A A A A A A D A S A g A A C A A A A A A C I A q B S A A A A A A A g A A A A C A E A A A g A A B I A A Q A A A A A A g A A I A A I 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 A A A A A A A A A = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 262.23 |
| Exact Mass | 262.23 |
| XLogP3 | None |
| XLogP3-AA | 5.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 2 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9542 |
| Human Intestinal Absorption | HIA+ | 0.9940 |
| Caco-2 Permeability | Caco2+ | 0.7699 |
| P-glycoprotein Substrate | Non-substrate | 0.5796 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6168 |
| Inhibitor | 0.5144 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8418 |
| Distribution | ||
| Subcellular localization | Nucleus | 0.4369 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8526 |
| CYP450 2D6 Substrate | Non-substrate | 0.8439 |
| CYP450 3A4 Substrate | Substrate | 0.5175 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5346 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9086 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9612 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9062 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9623 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7543 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6864 |
| Non-inhibitor | 0.8288 | |
| AMES Toxicity | Non AMES toxic | 0.9537 |
| Carcinogens | Carcinogens | 0.5494 |
| Fish Toxicity | High FHMT | 0.9070 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9921 |
| Honey Bee Toxicity | High HBT | 0.8302 |
| Biodegradation | Ready biodegradable | 0.9050 |
| Acute Oral Toxicity | III | 0.8221 |
| Carcinogenicity (Three-class) | Non-required | 0.6029 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.1415 | LogS |
| Caco-2 Permeability | 1.3470 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5625 | LD50, mol/kg |
| Fish Toxicity | 0.6703 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9493 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Diterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Acyclic diterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Acyclic diterpenoid - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. |
From ClassyFire