ALLYL PHENOXYACETATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | ALLYL PHENOXYACETATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 7493-74-5 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 24117 |
| IUPAC Name | prop-2-enyl 2-phenoxyacetate |
| InChI | InChI=1S/C11H12O3/c1-2-8-13-11(12)9-14-10-6-4-3-5-7-10/h2-7H,1,8-9H2 |
| InChI Key | VUFZVGQUAVDKMC-UHFFFAOYSA-N |
| Canonical SMILES | C=CCOC(=O)COC1=CC=CC=C1 |
| Molecular Formula | C11H12O3 |
| Wikipedia | allyl phenoxyacetate |
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 | 6 |
| Complexity | 183.0 |
| 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 C A S g k A I w D o A A B A C I A C D S C A I C C A A g I A A I i A B G C I g N J i K E M R 6 C O C C k w B E K q A e A Q 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 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 | 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+ | 0.8736 |
| Human Intestinal Absorption | HIA+ | 0.9879 |
| Caco-2 Permeability | Caco2+ | 0.7226 |
| P-glycoprotein Substrate | Non-substrate | 0.6498 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6058 |
| Non-inhibitor | 0.8739 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7899 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8465 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8646 |
| CYP450 2D6 Substrate | Non-substrate | 0.8952 |
| CYP450 3A4 Substrate | Non-substrate | 0.6769 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5859 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8677 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9389 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5578 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8323 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5844 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9116 |
| Non-inhibitor | 0.9329 | |
| AMES Toxicity | Non AMES toxic | 0.7980 |
| Carcinogens | Non-carcinogens | 0.8033 |
| Fish Toxicity | High FHMT | 0.9874 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9911 |
| Honey Bee Toxicity | High HBT | 0.8017 |
| Biodegradation | Ready biodegradable | 0.5355 |
| Acute Oral Toxicity | III | 0.8124 |
| Carcinogenicity (Three-class) | Non-required | 0.5196 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.6181 | LogS |
| Caco-2 Permeability | 1.0829 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5338 | LD50, mol/kg |
| Fish Toxicity | 0.1063 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0448 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenoxyacetic acid derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenoxyacetic acid derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenoxyacetate - Phenoxy compound - Phenol ether - Alkyl aryl ether - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative. |
From ClassyFire