Triethoxymethane
General Information
| Chemical name | Triethoxymethane |
| CAS number | 122-51-0 |
| COE number | 10903 |
| Flavouring type | substances |
| FL No. | 06.096 |
| 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 | 31214 |
| IUPAC Name | diethoxymethoxyethane |
| InChI | InChI=1S/C7H16O3/c1-4-8-7(9-5-2)10-6-3/h7H,4-6H2,1-3H3 |
| InChI Key | GKASDNZWUGIAMG-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(OCC)OCC |
| Molecular Formula | C7H16O3 |
| Wikipedia | ethyl orthoformate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 148.202 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Complexity | 51.6 |
| CACTVS Substructure Key Fingerprint | A A A D c e 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 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 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 | 27.7 |
| Monoisotopic Mass | 148.11 |
| Exact Mass | 148.11 |
| 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+ | 0.9092 |
| Human Intestinal Absorption | HIA+ | 0.9972 |
| Caco-2 Permeability | Caco2+ | 0.5975 |
| P-glycoprotein Substrate | Non-substrate | 0.8000 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8709 |
| Non-inhibitor | 0.9008 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9146 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7225 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8823 |
| CYP450 2D6 Substrate | Non-substrate | 0.8806 |
| CYP450 3A4 Substrate | Non-substrate | 0.7231 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8578 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9150 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9471 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9004 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9586 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7454 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8703 |
| Non-inhibitor | 0.9618 | |
| AMES Toxicity | Non AMES toxic | 0.9095 |
| Carcinogens | Carcinogens | 0.7420 |
| Fish Toxicity | High FHMT | 0.7081 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6951 |
| Honey Bee Toxicity | High HBT | 0.8870 |
| Biodegradation | Not ready biodegradable | 0.6313 |
| Acute Oral Toxicity | IV | 0.6397 |
| Carcinogenicity (Three-class) | Non-required | 0.5963 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3480 | LogS |
| Caco-2 Permeability | 1.0202 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3534 | LD50, mol/kg |
| Fish Toxicity | 2.3814 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5750 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Ortho esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Ortho esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Ortho ester - Carboxylic acid orthoester - Orthocarboxylic acid derivative - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as ortho esters. These are compounds having the general structure RC(OR')3 ( R' not H), or the structure C(OR')4 ( R' not H). |
From ClassyFire