ETHYL 3-HYDROXYBUTYRATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | ETHYL 3-HYDROXYBUTYRATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 5405-41-4 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62572 |
| IUPAC Name | ethyl 3-hydroxybutanoate |
| InChI | InChI=1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3 |
| InChI Key | OMSUIQOIVADKIM-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(=O)CC(C)O |
| Molecular Formula | C6H12O3 |
| Wikipedia | ethyl 3-hydroxybutyrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 132.159 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 90.3 |
| 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 C B S g g A I C C A A A B 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 E B Q A A A A C Q A A F I 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 = = |
| Topological Polar Surface Area | 46.5 |
| Monoisotopic Mass | 132.079 |
| Exact Mass | 132.079 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9591 |
| Human Intestinal Absorption | HIA+ | 0.9917 |
| Caco-2 Permeability | Caco2+ | 0.6179 |
| P-glycoprotein Substrate | Non-substrate | 0.6562 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8198 |
| Non-inhibitor | 0.8997 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9388 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8138 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8767 |
| CYP450 2D6 Substrate | Non-substrate | 0.9038 |
| CYP450 3A4 Substrate | Non-substrate | 0.6801 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8459 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9563 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9369 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8972 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9452 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9142 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9813 |
| Non-inhibitor | 0.8696 | |
| AMES Toxicity | Non AMES toxic | 0.9212 |
| Carcinogens | Carcinogens | 0.6289 |
| Fish Toxicity | Low FHMT | 0.6195 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5292 |
| Honey Bee Toxicity | High HBT | 0.7511 |
| Biodegradation | Ready biodegradable | 0.9381 |
| Acute Oral Toxicity | III | 0.6438 |
| Carcinogenicity (Three-class) | Non-required | 0.6242 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.6180 | LogS |
| Caco-2 Permeability | 0.8429 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.2766 | LD50, mol/kg |
| Fish Toxicity | 2.6900 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1401 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Hydroxy acids and derivatives |
| Subclass | Beta hydroxy acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Beta hydroxy acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty acid ester - Beta-hydroxy acid - Fatty acyl - Secondary alcohol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. |
From ClassyFire