DIMETHYL DICARBONATE
Relevant Data
Food Additives Approved by WHO:
Food Additives Approved by European Union:
General Information
| Mainterm | DIMETHYL DICARBONATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 4525-33-1 |
| Regnum |
172.133 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 3086 |
| IUPAC Name | methoxycarbonyl methyl carbonate |
| InChI | InChI=1S/C4H6O5/c1-7-3(5)9-4(6)8-2/h1-2H3 |
| InChI Key | GZDFHIJNHHMENY-UHFFFAOYSA-N |
| Canonical SMILES | COC(=O)OC(=O)OC |
| Molecular Formula | C4H6O5 |
| Wikipedia | dimethyl dicarbonate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 134.087 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Complexity | 104.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y 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 E g A A A A A A A A A A A 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 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 = = |
| Topological Polar Surface Area | 61.8 |
| Monoisotopic Mass | 134.022 |
| Exact Mass | 134.022 |
| XLogP3 | None |
| XLogP3-AA | 0.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9736 |
| Human Intestinal Absorption | HIA+ | 0.9811 |
| Caco-2 Permeability | Caco2- | 0.5533 |
| P-glycoprotein Substrate | Non-substrate | 0.8113 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9198 |
| Non-inhibitor | 0.9304 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9466 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8060 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8694 |
| CYP450 2D6 Substrate | Non-substrate | 0.9083 |
| CYP450 3A4 Substrate | Non-substrate | 0.7265 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9138 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9474 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9539 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9214 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9576 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9464 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9609 |
| Non-inhibitor | 0.9891 | |
| AMES Toxicity | Non AMES toxic | 0.8476 |
| Carcinogens | Carcinogens | 0.5234 |
| Fish Toxicity | High FHMT | 0.8165 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7261 |
| Honey Bee Toxicity | High HBT | 0.8501 |
| Biodegradation | Ready biodegradable | 0.8562 |
| Acute Oral Toxicity | II | 0.7299 |
| Carcinogenicity (Three-class) | Non-required | 0.7368 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.0510 | LogS |
| Caco-2 Permeability | 0.6648 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6811 | LD50, mol/kg |
| Fish Toxicity | 1.1252 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.8418 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Organic carbonic acids and derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Organic carbonic acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Carbonic 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 organic carbonic acids and derivatives. These are compounds comprising the organic carbonic acid or a derivative thereof. |
From ClassyFire