POLY(ETHYL VINYL ETHER)
General Information
| Mainterm | POLY(ETHYL VINYL ETHER) |
| CAS Reg.No.(or other ID) | 25104-37-4 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8023 |
| IUPAC Name | ethenoxyethane |
| InChI | InChI=1S/C4H8O/c1-3-5-4-2/h3H,1,4H2,2H3 |
| InChI Key | FJKIXWOMBXYWOQ-UHFFFAOYSA-N |
| Canonical SMILES | CCOC=C |
| Molecular Formula | CH2=CHOCH2CH3 |
| Wikipedia | ethyl vinyl ether |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 72.107 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 24.8 |
| 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 A A C g g A I C A A A A B A C A A A A C A A A A C A A A A A A 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 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 | 72.058 |
| Exact Mass | 72.058 |
| 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+ | 0.9743 |
| Human Intestinal Absorption | HIA+ | 0.9961 |
| Caco-2 Permeability | Caco2+ | 0.7473 |
| P-glycoprotein Substrate | Non-substrate | 0.7695 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8625 |
| Non-inhibitor | 0.8899 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8888 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4194 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8367 |
| CYP450 2D6 Substrate | Non-substrate | 0.9220 |
| CYP450 3A4 Substrate | Non-substrate | 0.7415 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5800 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9073 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9550 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8429 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9662 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6500 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9096 |
| Non-inhibitor | 0.9621 | |
| AMES Toxicity | Non AMES toxic | 0.5277 |
| Carcinogens | Carcinogens | 0.7807 |
| Fish Toxicity | High FHMT | 0.8966 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6217 |
| Honey Bee Toxicity | High HBT | 0.8695 |
| Biodegradation | Ready biodegradable | 0.5168 |
| Acute Oral Toxicity | IV | 0.5089 |
| Carcinogenicity (Three-class) | Warning | 0.4777 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.7875 | LogS |
| Caco-2 Permeability | 1.4288 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.2628 | LD50, mol/kg |
| Fish Toxicity | 1.4312 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.8717 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Organooxygen compounds |
| Alternative Parents |
|
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as organooxygen compounds. These are organic compounds containing a bond between a carbon atom and an oxygen atom. |
From ClassyFire