METHYL O-METHOXYBENZOATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | METHYL O-METHOXYBENZOATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 606-45-1 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61151 |
| IUPAC Name | methyl 2-methoxybenzoate |
| InChI | InChI=1S/C9H10O3/c1-11-8-6-4-3-5-7(8)9(10)12-2/h3-6H,1-2H3 |
| InChI Key | PFYHAAAQPNMZHO-UHFFFAOYSA-N |
| Canonical SMILES | COC1=CC=CC=C1C(=O)OC |
| Molecular Formula | C9H10O3 |
| Wikipedia | dimethyl salicylate |
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 | 156.0 |
| 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 z a E N R q A M W A l 4 B E I q Y e I y C C 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 | 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+ | 0.9271 |
| Human Intestinal Absorption | HIA+ | 0.9962 |
| Caco-2 Permeability | Caco2+ | 0.8678 |
| P-glycoprotein Substrate | Non-substrate | 0.7279 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8588 |
| Non-inhibitor | 0.9666 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8808 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9225 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8156 |
| CYP450 2D6 Substrate | Non-substrate | 0.8620 |
| CYP450 3A4 Substrate | Non-substrate | 0.6386 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6484 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9640 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9794 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7498 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9601 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7429 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9543 |
| Non-inhibitor | 0.9783 | |
| AMES Toxicity | Non AMES toxic | 0.8609 |
| Carcinogens | Non-carcinogens | 0.8260 |
| Fish Toxicity | High FHMT | 0.8524 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7470 |
| Honey Bee Toxicity | High HBT | 0.8483 |
| Biodegradation | Ready biodegradable | 0.8486 |
| Acute Oral Toxicity | III | 0.8542 |
| Carcinogenicity (Three-class) | Non-required | 0.6524 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1562 | LogS |
| Caco-2 Permeability | 1.3989 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6829 | LD50, mol/kg |
| Fish Toxicity | 1.2346 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1052 | 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 | O-methoxybenzoic acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | O-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 - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 of the benzene ring is replaced by a methoxy group. |
From ClassyFire