ETHYL MALTOL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | ETHYL MALTOL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 4940-11-8 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 21059 |
| IUPAC Name | 2-ethyl-3-hydroxypyran-4-one |
| InChI | InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3 |
| InChI Key | YIKYNHJUKRTCJL-UHFFFAOYSA-N |
| Canonical SMILES | CCC1=C(C(=O)C=CO1)O |
| Molecular Formula | C7H8O3 |
| Wikipedia | ethyl maltol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 140.138 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Complexity | 213.0 |
| 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 g 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 A S g g A I C A A A A B g C I A K B S A A I A C A A g I A A I C A B A A E g A A A A A A A A A Q A A A Q A A I A Y 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 = = |
| Topological Polar Surface Area | 46.5 |
| Monoisotopic Mass | 140.047 |
| Exact Mass | 140.047 |
| XLogP3 | None |
| XLogP3-AA | 0.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.8859 |
| Human Intestinal Absorption | HIA+ | 0.9965 |
| Caco-2 Permeability | Caco2+ | 0.6967 |
| P-glycoprotein Substrate | Non-substrate | 0.5635 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7035 |
| Non-inhibitor | 0.9551 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9188 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8731 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7930 |
| CYP450 2D6 Substrate | Non-substrate | 0.8796 |
| CYP450 3A4 Substrate | Non-substrate | 0.7247 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6640 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9047 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9620 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5573 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9639 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7992 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9381 |
| Non-inhibitor | 0.9647 | |
| AMES Toxicity | AMES toxic | 0.7789 |
| Carcinogens | Non-carcinogens | 0.8956 |
| Fish Toxicity | Low FHMT | 0.5780 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9848 |
| Honey Bee Toxicity | High HBT | 0.6387 |
| Biodegradation | Ready biodegradable | 0.6355 |
| Acute Oral Toxicity | III | 0.7824 |
| Carcinogenicity (Three-class) | Non-required | 0.6205 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.1872 | LogS |
| Caco-2 Permeability | 1.2423 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0545 | LD50, mol/kg |
| Fish Toxicity | 1.2537 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0128 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyrans |
| Subclass | Pyranones and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyranones and derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Pyranone - Heteroaromatic compound - Cyclic ketone - Oxacycle - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyranones and derivatives. These are compounds containing a pyran ring which bears a ketone. |
From ClassyFire