o-METHYLANISOLE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | o-CRESYL METHYL ETHER, 1-METHOXY-2-METHYLBENZENE, o-METHOXYTOLUENE |
| Chemical Names: | 1-METHOXY-2-METHYLBENZENE |
| CAS number: | 578-58-5 |
| COE number: | 187 |
| JECFA number: | 1242 |
| FEMA number: | 2680 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2003 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 922-JECFA 61/86 |
| Tox Monograph: | FAS 52-JECFA 61/335 |
| Specification: | COMPENDIUM ADDENDUM 11/FNP 52 Add. 11/114 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 33637 |
| IUPAC Name | 1-methoxy-2-methylbenzene |
| InChI | InChI=1S/C8H10O/c1-7-5-3-4-6-8(7)9-2/h3-6H,1-2H3 |
| InChI Key | DTFKRVXLBCAIOZ-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC=CC=C1OC |
| Molecular Formula | C8H10O |
| Wikipedia | 2-methylanisole |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 122.167 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 80.6 |
| 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 A A A A D A S A m A I y B o A A B A C A A i B C A A A C C A A g I A A I i A A G C I g M J i K E M R q A M C A k w B E I q 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 | 9.2 |
| Monoisotopic Mass | 122.073 |
| Exact Mass | 122.073 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9675 |
| Human Intestinal Absorption | HIA+ | 0.9958 |
| Caco-2 Permeability | Caco2+ | 0.9186 |
| P-glycoprotein Substrate | Non-substrate | 0.7365 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9057 |
| Non-inhibitor | 0.9780 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8407 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8263 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7981 |
| CYP450 2D6 Substrate | Non-substrate | 0.5828 |
| CYP450 3A4 Substrate | Non-substrate | 0.5974 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8193 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9501 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9362 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7030 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9613 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6044 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8493 |
| Non-inhibitor | 0.9117 | |
| AMES Toxicity | Non AMES toxic | 0.8583 |
| Carcinogens | Non-carcinogens | 0.8059 |
| Fish Toxicity | High FHMT | 0.7462 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6508 |
| Honey Bee Toxicity | High HBT | 0.8567 |
| Biodegradation | Ready biodegradable | 0.5714 |
| Acute Oral Toxicity | III | 0.8617 |
| Carcinogenicity (Three-class) | Warning | 0.5073 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2270 | LogS |
| Caco-2 Permeability | 1.7493 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8876 | LD50, mol/kg |
| Fish Toxicity | 1.6365 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2384 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenol ethers |
| Subclass | Anisoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Anisoles |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenoxy compound - Methoxybenzene - Anisole - Toluene - 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 anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. |
From ClassyFire