SEC-BUTYL ETHYL ETHER
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | SEC-BUTYL ETHYL ETHER |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 2679-87-0 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 17586 |
| IUPAC Name | 2-ethoxybutane |
| InChI | InChI=1S/C6H14O/c1-4-6(3)7-5-2/h6H,4-5H2,1-3H3 |
| InChI Key | VSCUCHUDCLERMY-UHFFFAOYSA-N |
| Canonical SMILES | CCC(C)OCC |
| Molecular Formula | C6H14O |
| Wikipedia | 2-ethoxybutane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 102.177 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Complexity | 35.2 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g I 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 C B S g g A I C A 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 A 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 A A A A A A A A = = |
| Topological Polar Surface Area | 9.2 |
| Monoisotopic Mass | 102.104 |
| Exact Mass | 102.104 |
| XLogP3 | None |
| XLogP3-AA | 1.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9888 |
| Human Intestinal Absorption | HIA+ | 0.9969 |
| Caco-2 Permeability | Caco2+ | 0.7384 |
| P-glycoprotein Substrate | Non-substrate | 0.6829 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7770 |
| Non-inhibitor | 0.9078 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8882 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5645 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8680 |
| CYP450 2D6 Substrate | Non-substrate | 0.8369 |
| CYP450 3A4 Substrate | Non-substrate | 0.6066 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5697 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9252 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9161 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8964 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9489 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7441 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9172 |
| Non-inhibitor | 0.6933 | |
| AMES Toxicity | Non AMES toxic | 0.7720 |
| Carcinogens | Carcinogens | 0.8103 |
| Fish Toxicity | Low FHMT | 0.5146 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9752 |
| Honey Bee Toxicity | High HBT | 0.8307 |
| Biodegradation | Ready biodegradable | 0.6553 |
| Acute Oral Toxicity | III | 0.8740 |
| Carcinogenicity (Three-class) | Non-required | 0.5611 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4767 | LogS |
| Caco-2 Permeability | 1.2585 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4965 | LD50, mol/kg |
| Fish Toxicity | 2.1958 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2794 | 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 | Dialkyl ethers |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Dialkyl ether - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups. |
From ClassyFire