ISOEUGENYL ACETATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | ISOEUGENYL ACETATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 93-29-8 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7137 |
| IUPAC Name | (2-methoxy-4-prop-1-enylphenyl) acetate |
| InChI | InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4-8H,1-3H3 |
| InChI Key | IUSBVFZKQJGVEP-UHFFFAOYSA-N |
| Canonical SMILES | CC=CC1=CC(=C(C=C1)OC(=O)C)OC |
| Molecular Formula | C12H14O3 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 206.241 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 235.0 |
| 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 g I A A I i A A G i I g N J i K E M R q C O i K k w B E K q A e A w B A 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 | 35.5 |
| Monoisotopic Mass | 206.094 |
| Exact Mass | 206.094 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8553 |
| Human Intestinal Absorption | HIA+ | 0.9972 |
| Caco-2 Permeability | Caco2+ | 0.8872 |
| P-glycoprotein Substrate | Non-substrate | 0.6859 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6241 |
| Non-inhibitor | 0.8781 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9050 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8580 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7786 |
| CYP450 2D6 Substrate | Non-substrate | 0.7815 |
| CYP450 3A4 Substrate | Non-substrate | 0.5306 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5474 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9675 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9695 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7701 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8702 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5890 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9697 |
| Non-inhibitor | 0.9594 | |
| AMES Toxicity | Non AMES toxic | 0.6616 |
| Carcinogens | Non-carcinogens | 0.8293 |
| Fish Toxicity | High FHMT | 0.9366 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9398 |
| Honey Bee Toxicity | High HBT | 0.8718 |
| Biodegradation | Ready biodegradable | 0.5358 |
| Acute Oral Toxicity | III | 0.8233 |
| Carcinogenicity (Three-class) | Non-required | 0.5311 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.9194 | LogS |
| Caco-2 Permeability | 1.4345 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7562 | LD50, mol/kg |
| Fish Toxicity | 1.4074 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5826 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenol esters |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenol esters |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenol ester - Phenoxy compound - Anisole - Methoxybenzene - Styrene - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Organic oxygen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. |
From ClassyFire