Diethyl carbonate
General Information
| Chemical name | Diethyl carbonate |
| CAS number | 105-58-8 |
| COE number | 710 |
| Flavouring type | substances |
| FL No. | 09.481 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | CoE/SCF |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7766 |
| IUPAC Name | diethyl carbonate |
| InChI | InChI=1S/C5H10O3/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3 |
| InChI Key | OIFBSDVPJOWBCH-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(=O)OCC |
| Molecular Formula | C5H10O3 |
| Wikipedia | ethyl carbonate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 118.132 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 62.1 |
| 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 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 A A C A A A A A A A A A A A A A A A A A A Q A A A A A A A g A A A A A A A E 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 | 35.5 |
| Monoisotopic Mass | 118.063 |
| Exact Mass | 118.063 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9209 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6034 |
| P-glycoprotein Substrate | Non-substrate | 0.7771 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9076 |
| Non-inhibitor | 0.9145 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9074 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8266 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8842 |
| CYP450 2D6 Substrate | Non-substrate | 0.8971 |
| CYP450 3A4 Substrate | Non-substrate | 0.7514 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8183 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9210 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9470 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9101 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9718 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8229 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9285 |
| Non-inhibitor | 0.9688 | |
| AMES Toxicity | Non AMES toxic | 0.9492 |
| Carcinogens | Carcinogens | 0.6952 |
| Fish Toxicity | High FHMT | 0.8588 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8605 |
| Honey Bee Toxicity | High HBT | 0.8550 |
| Biodegradation | Ready biodegradable | 0.7195 |
| Acute Oral Toxicity | IV | 0.5495 |
| Carcinogenicity (Three-class) | Non-required | 0.6562 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.9697 | LogS |
| Caco-2 Permeability | 1.0041 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.2939 | LD50, mol/kg |
| Fish Toxicity | 2.0023 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3269 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Organic carbonic acids and derivatives |
| Subclass | Carbonic acid diesters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Carbonic acid diesters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Carbonic acid diester - 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 carbonic acid diesters. These are compounds comprising the carbonic acid diester functional group. |
From ClassyFire