METHYL BENZOATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | METHYL BENZOATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 93-58-3 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7150 |
| IUPAC Name | methyl benzoate |
| InChI | InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3 |
| InChI Key | QPJVMBTYPHYUOC-UHFFFAOYSA-N |
| Canonical SMILES | COC(=O)C1=CC=CC=C1 |
| Molecular Formula | C8H8O2 |
| Wikipedia | methyl benzoate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 136.15 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 114.0 |
| 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 C A m A I y C I A A B A C I A i D S C A A C A A A k A A A I i A E A C M g I J j K A N R i A M Q A k w A E I q Y e I y C C O 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 A A A A = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 136.052 |
| Exact Mass | 136.052 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9709 |
| Human Intestinal Absorption | HIA+ | 0.9952 |
| Caco-2 Permeability | Caco2+ | 0.8798 |
| P-glycoprotein Substrate | Non-substrate | 0.7918 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9679 |
| Non-inhibitor | 0.9701 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8795 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7418 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7881 |
| CYP450 2D6 Substrate | Non-substrate | 0.9514 |
| CYP450 3A4 Substrate | Non-substrate | 0.7647 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5370 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9646 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9753 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9536 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9894 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9238 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9605 |
| Non-inhibitor | 0.9851 | |
| AMES Toxicity | Non AMES toxic | 0.9868 |
| Carcinogens | Non-carcinogens | 0.6389 |
| Fish Toxicity | High FHMT | 0.7505 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9399 |
| Honey Bee Toxicity | High HBT | 0.7870 |
| Biodegradation | Ready biodegradable | 0.8653 |
| Acute Oral Toxicity | III | 0.8418 |
| Carcinogenicity (Three-class) | Non-required | 0.6339 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9125 | LogS |
| Caco-2 Permeability | 1.7596 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9544 | LD50, mol/kg |
| Fish Toxicity | 2.2147 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0177 | 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 | Not available |
| Direct Parent | Benzoic acid esters |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzoate ester - Benzoyl - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
From ClassyFire