ETHYL 2-ETHYLBUTYRATE
General Information
| Mainterm | ETHYL 2-ETHYLBUTYRATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 2983-38-2 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 76326 |
| IUPAC Name | ethyl 2-ethylbutanoate |
| InChI | InChI=1S/C8H16O2/c1-4-7(5-2)8(9)10-6-3/h7H,4-6H2,1-3H3 |
| InChI Key | MJGSLNIPTRPYJV-UHFFFAOYSA-N |
| Canonical SMILES | CCC(CC)C(=O)OCC |
| Molecular Formula | C8H16O2 |
| Wikipedia | ethyl 2-ethylbutyrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 144.214 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Complexity | 95.4 |
| 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 A A A A A A A A A A A A A A A A A G g A A A A A A D Q C g g A I C C A A A B A A I A A C Q C A A A A A A A A A A A A A E A A A A A A B I A A A A C A A A E A A A A A A A A A A A K 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 | 144.115 |
| Exact Mass | 144.115 |
| XLogP3 | None |
| XLogP3-AA | 2.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9683 |
| Human Intestinal Absorption | HIA+ | 0.9958 |
| Caco-2 Permeability | Caco2+ | 0.7114 |
| P-glycoprotein Substrate | Non-substrate | 0.7918 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9167 |
| Non-inhibitor | 0.8361 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9038 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7061 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8497 |
| CYP450 2D6 Substrate | Non-substrate | 0.9029 |
| CYP450 3A4 Substrate | Non-substrate | 0.7054 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7232 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9107 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9518 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9421 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9756 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8663 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9723 |
| Non-inhibitor | 0.9648 | |
| AMES Toxicity | Non AMES toxic | 0.8908 |
| Carcinogens | Carcinogens | 0.7544 |
| Fish Toxicity | High FHMT | 0.8545 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8678 |
| Honey Bee Toxicity | High HBT | 0.8592 |
| Biodegradation | Ready biodegradable | 0.8031 |
| Acute Oral Toxicity | III | 0.7474 |
| Carcinogenicity (Three-class) | Non-required | 0.7060 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8531 | LogS |
| Caco-2 Permeability | 1.2703 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4089 | LD50, mol/kg |
| Fish Toxicity | 1.8472 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4546 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acid esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty acid ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
From ClassyFire