Ethyl 2-acetoxypropionate
General Information
| Chemical name | Ethyl 2-acetoxypropionate |
| CAS number | 2985-28-6 |
| Flavouring type | substances |
| FL No. | 09.360 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 221166 |
| IUPAC Name | ethyl 2-acetyloxypropanoate |
| InChI | InChI=1S/C7H12O4/c1-4-10-7(9)5(2)11-6(3)8/h5H,4H2,1-3H3 |
| InChI Key | BCHOKJRLDTXCSF-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(=O)C(C)OC(=O)C |
| Molecular Formula | C7H12O4 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 160.169 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Complexity | 153.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g O 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 B S g g A I C C A A A B A A I A A C Q C A I A A A A A A A A A A A F A A A A B A A A A A A Q C A A A A A A A C 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 | 52.6 |
| Monoisotopic Mass | 160.074 |
| Exact Mass | 160.074 |
| XLogP3 | None |
| XLogP3-AA | 0.8 |
| 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+ | 0.9571 |
| Human Intestinal Absorption | HIA+ | 0.9612 |
| Caco-2 Permeability | Caco2+ | 0.5397 |
| P-glycoprotein Substrate | Non-substrate | 0.7620 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6832 |
| Non-inhibitor | 0.5202 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9314 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8279 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8823 |
| CYP450 2D6 Substrate | Non-substrate | 0.9072 |
| CYP450 3A4 Substrate | Non-substrate | 0.5968 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8724 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8493 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9518 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9146 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8965 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7883 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9890 |
| Non-inhibitor | 0.9362 | |
| AMES Toxicity | Non AMES toxic | 0.6975 |
| Carcinogens | Carcinogens | 0.6459 |
| Fish Toxicity | Low FHMT | 0.6453 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8424 |
| Honey Bee Toxicity | High HBT | 0.7857 |
| Biodegradation | Ready biodegradable | 0.9368 |
| Acute Oral Toxicity | III | 0.6281 |
| Carcinogenicity (Three-class) | Non-required | 0.6445 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.3159 | LogS |
| Caco-2 Permeability | 0.5856 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3444 | LD50, mol/kg |
| Fish Toxicity | 1.9817 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7970 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Dicarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dicarboxylic acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Dicarboxylic acid or derivatives - Carboxylic acid ester - 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 dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. |
From ClassyFire