Methyl 4-methoxybenzoate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Methyl 4-methoxybenzoate |
| CAS number | 121-98-2 |
| COE number | 248 |
| JECFA number | 884 |
| Flavouring type | substances |
| FL No. | 09.713 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8499 |
| IUPAC Name | methyl 4-methoxybenzoate |
| InChI | InChI=1S/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H,1-2H3 |
| InChI Key | DDIZAANNODHTRB-UHFFFAOYSA-N |
| Canonical SMILES | COC1=CC=C(C=C1)C(=O)OC |
| Molecular Formula | C9H10O3 |
| Wikipedia | methyl anisate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 166.176 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 148.0 |
| 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 A A A A D A S A m A I y D o A A B A C I A i D S C A A C C A A k I A A I i A E G C M g M J j K E N R q A M S A k w B E I q Y e I 7 C z O I A A A A A A A A A B A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 35.5 |
| Monoisotopic Mass | 166.063 |
| Exact Mass | 166.063 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.8548 |
| Human Intestinal Absorption | HIA+ | 0.9959 |
| Caco-2 Permeability | Caco2+ | 0.8887 |
| P-glycoprotein Substrate | Non-substrate | 0.7337 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9295 |
| Non-inhibitor | 0.9704 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8786 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9104 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8123 |
| CYP450 2D6 Substrate | Non-substrate | 0.8882 |
| CYP450 3A4 Substrate | Non-substrate | 0.6232 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6704 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9701 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9788 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9099 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9639 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8653 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9540 |
| Non-inhibitor | 0.9770 | |
| AMES Toxicity | Non AMES toxic | 0.7932 |
| Carcinogens | Non-carcinogens | 0.7930 |
| Fish Toxicity | High FHMT | 0.7706 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8342 |
| Honey Bee Toxicity | High HBT | 0.8852 |
| Biodegradation | Ready biodegradable | 0.8572 |
| Acute Oral Toxicity | III | 0.8886 |
| Carcinogenicity (Three-class) | Non-required | 0.6230 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.4728 | LogS |
| Caco-2 Permeability | 1.3383 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6419 | LD50, mol/kg |
| Fish Toxicity | 1.5044 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1303 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Methoxybenzoic acids and derivatives |
| Direct Parent | P-methoxybenzoic acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | P-methoxybenzoic acid or derivatives - Benzoate ester - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group. |
From ClassyFire