DIETHYL OXALATE
Relevant Data
Flavouring Substances Approved by European Union:
General Information
| Mainterm | DIETHYL OXALATE |
| CAS Reg.No.(or other ID) | 95-92-1 |
| Regnum |
175.105 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7268 |
| IUPAC Name | diethyl oxalate |
| InChI | InChI=1S/C6H10O4/c1-3-9-5(7)6(8)10-4-2/h3-4H2,1-2H3 |
| InChI Key | WYACBZDAHNBPPB-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(=O)C(=O)OCC |
| Molecular Formula | C6H10O4 |
| Wikipedia | diethyl oxalate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 146.142 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Complexity | 114.0 |
| 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 A A C 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 B 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 | 146.058 |
| Exact Mass | 146.058 |
| 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+ | 0.9189 |
| Human Intestinal Absorption | HIA+ | 0.9462 |
| Caco-2 Permeability | Caco2+ | 0.5101 |
| P-glycoprotein Substrate | Non-substrate | 0.7270 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8713 |
| Non-inhibitor | 0.8685 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9314 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8027 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8793 |
| CYP450 2D6 Substrate | Non-substrate | 0.9182 |
| CYP450 3A4 Substrate | Non-substrate | 0.7144 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8877 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8608 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9481 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9179 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9663 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8862 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9891 |
| Non-inhibitor | 0.9723 | |
| AMES Toxicity | Non AMES toxic | 0.8186 |
| Carcinogens | Carcinogens | 0.6361 |
| Fish Toxicity | High FHMT | 0.7243 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8294 |
| Honey Bee Toxicity | High HBT | 0.7389 |
| Biodegradation | Ready biodegradable | 0.8439 |
| Acute Oral Toxicity | III | 0.5428 |
| Carcinogenicity (Three-class) | Non-required | 0.6957 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.1652 | LogS |
| Caco-2 Permeability | 0.5779 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4157 | LD50, mol/kg |
| Fish Toxicity | 1.5805 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5168 | 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