ETHYL 3-OXOHEXANOATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | ETHYL 3-OXOHEXANOATE |
| Doc Type | NIL |
| CAS Reg.No.(or other ID) | 3249-68-1 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 238498 |
| IUPAC Name | ethyl 3-oxohexanoate |
| InChI | InChI=1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3 |
| InChI Key | KQWWVLVLVYYYDT-UHFFFAOYSA-N |
| Canonical SMILES | CCCC(=O)CC(=O)OCC |
| Molecular Formula | C8H14O3 |
| Wikipedia | ethyl 3-oxohexanoate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 158.197 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Complexity | 140.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 C A S g g A I C C A A A B A A I A I C Q C A A A A A A A A A A A A A E A A A A A A B Y I A A A C A A A E 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 | 43.4 |
| Monoisotopic Mass | 158.094 |
| Exact Mass | 158.094 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9846 |
| Human Intestinal Absorption | HIA+ | 0.9913 |
| Caco-2 Permeability | Caco2+ | 0.6769 |
| P-glycoprotein Substrate | Non-substrate | 0.7023 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7578 |
| Non-inhibitor | 0.8310 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8960 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8599 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8936 |
| CYP450 2D6 Substrate | Non-substrate | 0.8973 |
| CYP450 3A4 Substrate | Non-substrate | 0.6281 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7078 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8788 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9143 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8590 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9325 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7705 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9350 |
| Non-inhibitor | 0.8852 | |
| AMES Toxicity | Non AMES toxic | 0.9560 |
| Carcinogens | Carcinogens | 0.5654 |
| Fish Toxicity | Low FHMT | 0.5492 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5981 |
| Honey Bee Toxicity | High HBT | 0.7252 |
| Biodegradation | Ready biodegradable | 0.9737 |
| Acute Oral Toxicity | II | 0.7427 |
| Carcinogenicity (Three-class) | Non-required | 0.5139 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8577 | LogS |
| Caco-2 Permeability | 0.9957 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8335 | LD50, mol/kg |
| Fish Toxicity | 1.3959 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3521 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Keto acids and derivatives |
| Subclass | Beta-keto acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Beta-keto acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty acid ester - Beta-keto acid - Fatty acyl - 1,3-dicarbonyl compound - Ketone - 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 beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom. |
From ClassyFire