Dimethoxymethane
Relevant Data
Flavouring Substances Approved by European Union:
General Information
| Mainterm | Dimethoxymethane |
| CAS Reg.No.(or other ID) | 109-87-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8020 |
| IUPAC Name | dimethoxymethane |
| InChI | InChI=1S/C3H8O2/c1-4-3-5-2/h3H2,1-2H3 |
| InChI Key | NKDDWNXOKDWJAK-UHFFFAOYSA-N |
| Canonical SMILES | COCOC |
| Molecular Formula | C3H8O2 |
| Wikipedia | methylal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 76.095 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 12.4 |
| CACTVS Substructure Key Fingerprint | A A A D c c B A 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 E g A A A A A A A A A A A A M C C A A A B 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 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 | 18.5 |
| Monoisotopic Mass | 76.052 |
| Exact Mass | 76.052 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 5 |
| 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+ | 0.9841 |
| Human Intestinal Absorption | HIA+ | 0.9849 |
| Caco-2 Permeability | Caco2+ | 0.6667 |
| P-glycoprotein Substrate | Non-substrate | 0.8093 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9427 |
| Non-inhibitor | 0.8812 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8833 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5901 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8792 |
| CYP450 2D6 Substrate | Non-substrate | 0.8928 |
| CYP450 3A4 Substrate | Non-substrate | 0.6771 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8311 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9489 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9415 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9282 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9780 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9296 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9273 |
| Non-inhibitor | 0.9697 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Carcinogens | 0.6533 |
| Fish Toxicity | Low FHMT | 0.8782 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9951 |
| Honey Bee Toxicity | High HBT | 0.7987 |
| Biodegradation | Ready biodegradable | 0.9329 |
| Acute Oral Toxicity | IV | 0.6270 |
| Carcinogenicity (Three-class) | Non-required | 0.4784 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.4175 | LogS |
| Caco-2 Permeability | 1.4626 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.0898 | LD50, mol/kg |
| Fish Toxicity | 3.2390 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.9151 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Ethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Acetals |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Acetal - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as acetals. These are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups. |
From ClassyFire