2,3,6-TRIMETHYLPHENOL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 3-HYDROXYPSEUDOCUMENE, METHYL XYLENOL-2,3,6 |
| Chemical Names: | 2,3,6-TRIMETHYLPHENOL |
| CAS number: | 2416-94-6 |
| JECFA number: | 737 |
| FEMA number: | 3963 |
| 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 11/FNP 52 Add.11/103 (2003) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 17016 |
| IUPAC Name | 2,3,6-trimethylphenol |
| InChI | InChI=1S/C9H12O/c1-6-4-5-7(2)9(10)8(6)3/h4-5,10H,1-3H3 |
| InChI Key | QQOMQLYQAXGHSU-UHFFFAOYSA-N |
| Canonical SMILES | CC1=C(C(=C(C=C1)C)O)C |
| Molecular Formula | C9H12O |
| Wikipedia | 2,3,6-trimethylphenol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 136.194 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 111.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w 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 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 A y B o A A A g C A A i B C A A A C A A A g I A A I i A A E C I g I J i K C E R K A c A A k w B E I m A e A w P A O w A A D A A A Y A A C A A A Y A A D A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 136.089 |
| Exact Mass | 136.089 |
| XLogP3 | None |
| XLogP3-AA | 2.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9470 |
| Human Intestinal Absorption | HIA+ | 0.9939 |
| Caco-2 Permeability | Caco2+ | 0.9296 |
| P-glycoprotein Substrate | Non-substrate | 0.7510 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9465 |
| Non-inhibitor | 0.9885 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9009 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8247 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7376 |
| CYP450 2D6 Substrate | Substrate | 0.6635 |
| CYP450 3A4 Substrate | Non-substrate | 0.6160 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8238 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9580 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9468 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9134 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9095 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7610 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8599 |
| Non-inhibitor | 0.9141 | |
| AMES Toxicity | Non AMES toxic | 0.9147 |
| Carcinogens | Non-carcinogens | 0.7188 |
| Fish Toxicity | High FHMT | 0.7422 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9498 |
| Honey Bee Toxicity | High HBT | 0.8272 |
| Biodegradation | Not ready biodegradable | 0.7738 |
| Acute Oral Toxicity | III | 0.8001 |
| Carcinogenicity (Three-class) | Non-required | 0.6577 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9874 | LogS |
| Caco-2 Permeability | 1.8206 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2617 | LD50, mol/kg |
| Fish Toxicity | 0.9891 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4847 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenols |
| Subclass | Cresols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Ortho cresols |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | O-cresol - M-cresol - 1-hydroxy-4-unsubstituted benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively. |
From ClassyFire