PHENYL BUTYRATE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | PHENYL BUTYRATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 4346-18-3 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 20354 |
| IUPAC Name | phenyl butanoate |
| InChI | InChI=1S/C10H12O2/c1-2-6-10(11)12-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3 |
| InChI Key | IGVPBCZDHMIOJH-UHFFFAOYSA-N |
| Canonical SMILES | CCCC(=O)OC1=CC=CC=C1 |
| Molecular Formula | C10H12O2 |
| Wikipedia | phenyl butyrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 164.204 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 137.0 |
| 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 A k A A 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 M J j K E M R q C O i C k w B E I 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 | 26.3 |
| Monoisotopic Mass | 164.084 |
| Exact Mass | 164.084 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9478 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8764 |
| P-glycoprotein Substrate | Non-substrate | 0.6932 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8432 |
| Non-inhibitor | 0.9521 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8608 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6962 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7900 |
| CYP450 2D6 Substrate | Non-substrate | 0.8536 |
| CYP450 3A4 Substrate | Non-substrate | 0.6056 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8327 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8425 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9290 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5952 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9589 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7750 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7682 |
| Non-inhibitor | 0.9458 | |
| AMES Toxicity | Non AMES toxic | 0.9525 |
| Carcinogens | Non-carcinogens | 0.7608 |
| Fish Toxicity | High FHMT | 0.8400 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9424 |
| Honey Bee Toxicity | High HBT | 0.8125 |
| Biodegradation | Ready biodegradable | 0.9103 |
| Acute Oral Toxicity | III | 0.8449 |
| Carcinogenicity (Three-class) | Warning | 0.5093 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.5525 | LogS |
| Caco-2 Permeability | 1.4954 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9170 | LD50, mol/kg |
| Fish Toxicity | 0.5482 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5568 | 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 - Fatty acid ester - Fatty acyl - Monocyclic benzene moiety - Carboxylic acid ester - Monocarboxylic acid or derivatives - 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 esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. |
From ClassyFire