2-PHENOXYETHYL ISOBUTYRATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2-PHENOXYETHYL ISOBUTYRATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 103-60-6 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61005 |
| IUPAC Name | 2-phenoxyethyl 2-methylpropanoate |
| InChI | InChI=1S/C12H16O3/c1-10(2)12(13)15-9-8-14-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3 |
| InChI Key | MJTPMXWJHPOWGH-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)C(=O)OCCOC1=CC=CC=C1 |
| Molecular Formula | C12H16O3 |
| Wikipedia | 2-phenoxyethyl isobutyrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 208.257 |
| 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 e 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 Q S g k A I y D o A A B A C I A C D S C A A C C A A g I A A I i A E G C I g N J i K E M R q 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 | 208.11 |
| Exact Mass | 208.11 |
| XLogP3 | None |
| XLogP3-AA | 2.8 |
| 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 | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8561 |
| Human Intestinal Absorption | HIA+ | 0.9873 |
| Caco-2 Permeability | Caco2+ | 0.8155 |
| P-glycoprotein Substrate | Non-substrate | 0.6168 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7830 |
| Non-inhibitor | 0.8462 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7633 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9377 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8367 |
| CYP450 2D6 Substrate | Non-substrate | 0.8521 |
| CYP450 3A4 Substrate | Substrate | 0.5318 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6013 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7574 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9360 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8049 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9778 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7507 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9372 |
| Non-inhibitor | 0.8796 | |
| AMES Toxicity | Non AMES toxic | 0.8944 |
| Carcinogens | Non-carcinogens | 0.7884 |
| Fish Toxicity | High FHMT | 0.6803 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8976 |
| Honey Bee Toxicity | High HBT | 0.7565 |
| Biodegradation | Ready biodegradable | 0.6808 |
| Acute Oral Toxicity | III | 0.8754 |
| Carcinogenicity (Three-class) | Non-required | 0.4884 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.8961 | LogS |
| Caco-2 Permeability | 1.2604 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5884 | LD50, mol/kg |
| Fish Toxicity | 0.9943 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1712 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenol ethers |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenol ethers |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - 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 phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. |
From ClassyFire