2-ETHYLBUTYRIC ACID
Relevant Data
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | 2-ETHYLBUTYRIC ACID |
| CAS number: | 1988-09-5 |
| COE number: | 2001 |
| JECFA number: | 257 |
| FEMA number: | 2429 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 1997 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 49 |
| Specs Code: | NR |
| Report: | TRS 884-JECFA 49/37 |
| Tox Monograph: | FAS 40-JECFA 49/189 |
| Specification: | COMPENDIUM ADDENDUM 6/FNP 52 Add.6/174 (1998) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6915 |
| IUPAC Name | 2-ethylbutanoic acid |
| InChI | InChI=1S/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8) |
| InChI Key | OXQGTIUCKGYOAA-UHFFFAOYSA-N |
| Canonical SMILES | CCC(CC)C(=O)O |
| Molecular Formula | C6H12O2 |
| Wikipedia | 2-ethylbutyric acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 116.16 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 74.6 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 C A A A D Q C A g A A C C A A A A g 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 A Q 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 | 37.3 |
| Monoisotopic Mass | 116.084 |
| Exact Mass | 116.084 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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+ | 0.9641 |
| Human Intestinal Absorption | HIA+ | 0.9922 |
| Caco-2 Permeability | Caco2+ | 0.7055 |
| P-glycoprotein Substrate | Non-substrate | 0.7747 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9780 |
| Non-inhibitor | 0.9796 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9489 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6490 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8170 |
| CYP450 2D6 Substrate | Non-substrate | 0.9313 |
| CYP450 3A4 Substrate | Non-substrate | 0.7877 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9049 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9057 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9419 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9714 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9736 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9795 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9839 |
| Non-inhibitor | 0.9793 | |
| AMES Toxicity | Non AMES toxic | 0.9804 |
| Carcinogens | Carcinogens | 0.6458 |
| Fish Toxicity | High FHMT | 0.7191 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8900 |
| Honey Bee Toxicity | High HBT | 0.7923 |
| Biodegradation | Ready biodegradable | 0.8439 |
| Acute Oral Toxicity | III | 0.8973 |
| Carcinogenicity (Three-class) | Non-required | 0.7601 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.7473 | LogS |
| Caco-2 Permeability | 1.3104 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6918 | LD50, mol/kg |
| Fish Toxicity | 3.3932 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2749 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acids and conjugates |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Branched fatty acids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Branched fatty acid - Monocarboxylic acid or derivatives - Carboxylic acid - 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 branched fatty acids. These are fatty acids containing a branched chain. |
From ClassyFire