ETHYL 3-HYDROXYHEXANOATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | ETHYL 3-HYDROXYHEXANOATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 2305-25-1 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61293 |
| IUPAC Name | ethyl 3-hydroxyhexanoate |
| InChI | InChI=1S/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3 |
| InChI Key | LYRIITRHDCNUHV-UHFFFAOYSA-N |
| Canonical SMILES | CCCC(CC(=O)OCC)O |
| Molecular Formula | C8H16O3 |
| Wikipedia | ethyl 3-hydroxyhexanoate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 160.213 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Complexity | 112.0 |
| 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 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 Y A A A A C Q A A F I A A A A A G I S 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 | 160.11 |
| Exact Mass | 160.11 |
| XLogP3 | None |
| XLogP3-AA | 1.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9557 |
| Human Intestinal Absorption | HIA+ | 0.9922 |
| Caco-2 Permeability | Caco2+ | 0.6823 |
| P-glycoprotein Substrate | Non-substrate | 0.6271 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8240 |
| Non-inhibitor | 0.8422 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9217 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8334 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8833 |
| CYP450 2D6 Substrate | Non-substrate | 0.8919 |
| CYP450 3A4 Substrate | Non-substrate | 0.6423 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7448 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9303 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9276 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9100 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9386 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9033 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9660 |
| Non-inhibitor | 0.8419 | |
| AMES Toxicity | Non AMES toxic | 0.9237 |
| Carcinogens | Non-carcinogens | 0.5994 |
| Fish Toxicity | Low FHMT | 0.7143 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8776 |
| Honey Bee Toxicity | High HBT | 0.7368 |
| Biodegradation | Ready biodegradable | 0.9720 |
| Acute Oral Toxicity | I | 0.3826 |
| Carcinogenicity (Three-class) | Non-required | 0.5828 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.7897 | LogS |
| Caco-2 Permeability | 1.1375 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6033 | LD50, mol/kg |
| Fish Toxicity | 2.5397 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1358 | 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