Ethyl vanillate
General Information
| Chemical name | Ethyl vanillate |
| CAS number | 617-05-0 |
| COE number | 2302 |
| Flavouring type | substances |
| FL No. | 09.798 |
| 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 | 12038 |
| IUPAC Name | ethyl 4-hydroxy-3-methoxybenzoate |
| InChI | InChI=1S/C10H12O4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2/h4-6,11H,3H2,1-2H3 |
| InChI Key | MWAYRGBWOVHDDZ-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(=O)C1=CC(=C(C=C1)O)OC |
| Molecular Formula | C10H12O4 |
| Wikipedia | ethyl vanillate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 196.202 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Complexity | 193.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w 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 w A A A A A A A A A A A B A A A A G g A A C A A A D A S g m A I y D o A A B g C I A i D S C A A C C A A k I A A I i A E G i M g N J j K G N R q C c S M k w B E L u Y f K 7 D z O I A A B A A A A Q A B A A A I A A A C A A A A A A A A A A A = = |
| Topological Polar Surface Area | 55.8 |
| Monoisotopic Mass | 196.074 |
| Exact Mass | 196.074 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.6344 |
| Human Intestinal Absorption | HIA+ | 0.9624 |
| Caco-2 Permeability | Caco2+ | 0.8037 |
| P-glycoprotein Substrate | Non-substrate | 0.6276 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8405 |
| Non-inhibitor | 0.8322 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8810 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9285 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8186 |
| CYP450 2D6 Substrate | Non-substrate | 0.8658 |
| CYP450 3A4 Substrate | Non-substrate | 0.5884 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8783 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7201 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9405 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9025 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9125 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7976 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9821 |
| Non-inhibitor | 0.9453 | |
| AMES Toxicity | Non AMES toxic | 0.9364 |
| Carcinogens | Non-carcinogens | 0.8506 |
| Fish Toxicity | High FHMT | 0.7424 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9526 |
| Honey Bee Toxicity | High HBT | 0.7559 |
| Biodegradation | Ready biodegradable | 0.9040 |
| Acute Oral Toxicity | III | 0.7657 |
| Carcinogenicity (Three-class) | Non-required | 0.7129 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9547 | LogS |
| Caco-2 Permeability | 0.9154 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2680 | LD50, mol/kg |
| Fish Toxicity | 1.7574 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1131 | 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 | M-methoxybenzoic acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | P-hydroxybenzoic acid alkyl ester - P-hydroxybenzoic acid ester - M-methoxybenzoic acid or derivatives - Methoxyphenol - Benzoate ester - Phenoxy compound - Anisole - Methoxybenzene - Benzoyl - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group. |
From ClassyFire