ETHYL 5-HYDROXYDECANOATE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | ETHYL 5-HYDROXYDECANOATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 75587-06-3 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 13580494 |
| IUPAC Name | ethyl 5-hydroxydecanoate |
| InChI | InChI=1S/C12H24O3/c1-3-5-6-8-11(13)9-7-10-12(14)15-4-2/h11,13H,3-10H2,1-2H3 |
| InChI Key | JZHPHZPSKLWKPM-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCC(CCCC(=O)OCC)O |
| Molecular Formula | C12H24O3 |
| Wikipedia | ethyl 5-hydroxydecanoate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 216.321 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 10 |
| Complexity | 157.0 |
| 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 I A A A A C Q A A E A A A A A A G I 7 K z 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 | 216.173 |
| Exact Mass | 216.173 |
| XLogP3 | None |
| XLogP3-AA | 2.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| 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+ | 0.9383 |
| Human Intestinal Absorption | HIA+ | 0.9872 |
| Caco-2 Permeability | Caco2+ | 0.7551 |
| P-glycoprotein Substrate | Non-substrate | 0.5430 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8830 |
| Non-inhibitor | 0.7579 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8853 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8699 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8527 |
| CYP450 2D6 Substrate | Non-substrate | 0.8886 |
| CYP450 3A4 Substrate | Non-substrate | 0.5922 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6566 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8716 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9233 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9303 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8910 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8770 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9636 |
| Non-inhibitor | 0.7424 | |
| AMES Toxicity | Non AMES toxic | 0.9702 |
| Carcinogens | Non-carcinogens | 0.6703 |
| Fish Toxicity | High FHMT | 0.7336 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9965 |
| Honey Bee Toxicity | High HBT | 0.7305 |
| Biodegradation | Ready biodegradable | 0.9502 |
| Acute Oral Toxicity | IV | 0.5267 |
| Carcinogenicity (Three-class) | Non-required | 0.7133 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7411 | LogS |
| Caco-2 Permeability | 1.1301 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3417 | LD50, mol/kg |
| Fish Toxicity | 1.8679 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1250 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty alcohols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty alcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty alcohol - Fatty acid ester - 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 fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. |
From ClassyFire