2,4-DIMETHYLANISOLE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2,4-DIMETHYLANISOLE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 6738-23-4 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 81221 |
| IUPAC Name | 1-methoxy-2,4-dimethylbenzene |
| InChI | InChI=1S/C9H12O/c1-7-4-5-9(10-3)8(2)6-7/h4-6H,1-3H3 |
| InChI Key | UJCFZCTTZWHRNL-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC(=C(C=C1)OC)C |
| Molecular Formula | C9H12O |
| Wikipedia | 2,4-dimethylanisole |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 136.194 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 101.0 |
| 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 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 G A O I A A C A A A I A A B A A A Q A A B A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 9.2 |
| Monoisotopic Mass | 136.089 |
| Exact Mass | 136.089 |
| 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+ | 0.9672 |
| Human Intestinal Absorption | HIA+ | 0.9955 |
| Caco-2 Permeability | Caco2+ | 0.9134 |
| P-glycoprotein Substrate | Non-substrate | 0.7413 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8717 |
| Non-inhibitor | 0.9714 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8578 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8181 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7875 |
| CYP450 2D6 Substrate | Substrate | 0.5955 |
| CYP450 3A4 Substrate | Non-substrate | 0.5541 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7645 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9723 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9371 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8160 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9540 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6109 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8390 |
| Non-inhibitor | 0.8996 | |
| AMES Toxicity | Non AMES toxic | 0.8811 |
| Carcinogens | Non-carcinogens | 0.7623 |
| Fish Toxicity | High FHMT | 0.7460 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6872 |
| Honey Bee Toxicity | High HBT | 0.8783 |
| Biodegradation | Not ready biodegradable | 0.6482 |
| Acute Oral Toxicity | III | 0.8329 |
| Carcinogenicity (Three-class) | Warning | 0.4978 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.6239 | LogS |
| Caco-2 Permeability | 1.8270 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9509 | LD50, mol/kg |
| Fish Toxicity | 1.5738 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0371 | 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 - M-xylene - Xylene - Methoxybenzene - Anisole - 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