Isoeugenyl formate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Isoeugenyl formate |
| CAS number | 7774-96-1 |
| COE number | 356 |
| JECFA number | 1261 |
| Flavouring type | substances |
| FL No. | 09.089 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 20831812 |
| IUPAC Name | [2-methoxy-4-[(Z)-prop-1-enyl]phenyl] formate |
| InChI | InChI=1S/C11H12O3/c1-3-4-9-5-6-10(14-8-12)11(7-9)13-2/h3-8H,1-2H3/b4-3- |
| InChI Key | QUUXIMKMPYPPDM-ARJAWSKDSA-N |
| Canonical SMILES | CC=CC1=CC(=C(C=C1)OC=O)OC |
| Molecular Formula | C11H12O3 |
| Wikipedia | (Z)-isoeugenyl formate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 192.214 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 201.0 |
| 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 M y D o A A B A C I A i B C i 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 A M i I 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 | 192.079 |
| Exact Mass | 192.079 |
| 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 | 1 |
| 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+ | 0.8609 |
| Human Intestinal Absorption | HIA+ | 0.9974 |
| Caco-2 Permeability | Caco2+ | 0.8832 |
| P-glycoprotein Substrate | Non-substrate | 0.6809 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7055 |
| Non-inhibitor | 0.9149 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8945 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8818 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7894 |
| CYP450 2D6 Substrate | Non-substrate | 0.8479 |
| CYP450 3A4 Substrate | Non-substrate | 0.5755 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5339 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9307 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9636 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6573 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9012 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5738 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9720 |
| Non-inhibitor | 0.9621 | |
| AMES Toxicity | Non AMES toxic | 0.7505 |
| Carcinogens | Non-carcinogens | 0.8646 |
| Fish Toxicity | High FHMT | 0.9370 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9241 |
| Honey Bee Toxicity | High HBT | 0.8482 |
| Biodegradation | Ready biodegradable | 0.7321 |
| Acute Oral Toxicity | III | 0.8501 |
| Carcinogenicity (Three-class) | Non-required | 0.5526 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.5247 | LogS |
| Caco-2 Permeability | 1.3385 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6480 | LD50, mol/kg |
| Fish Toxicity | 1.2151 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3229 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenol ethers |
| Subclass | Anisoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Anisoles |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenoxy compound - Anisole - Methoxybenzene - Styrene - 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 anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. |
From ClassyFire