VINYL ALCOHOL
General Information
| Mainterm | VINYL ALCOHOL |
| CAS Reg.No.(or other ID) | 557-75-5 |
| Regnum |
175.105 177.2800 177.1360 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 11199 |
| IUPAC Name | ethenol |
| InChI | InChI=1S/C2H4O/c1-2-3/h2-3H,1H2 |
| InChI Key | IMROMDMJAWUWLK-UHFFFAOYSA-N |
| Canonical SMILES | C=CO |
| Molecular Formula | (C2H3OR)nwhere R = H or COCH3 |
| Wikipedia | ethenol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 44.053 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 10.3 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B 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 G g A A C A A A A A C g g A I A A A A A A g C A A A A C A A A A A A A A A A A I A 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 A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 44.026 |
| Exact Mass | 44.026 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 3 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9661 |
| Human Intestinal Absorption | HIA+ | 0.9733 |
| Caco-2 Permeability | Caco2+ | 0.7538 |
| P-glycoprotein Substrate | Non-substrate | 0.8590 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9671 |
| Non-inhibitor | 0.9820 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9278 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.3502 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8248 |
| CYP450 2D6 Substrate | Non-substrate | 0.9390 |
| CYP450 3A4 Substrate | Non-substrate | 0.8099 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8259 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9419 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9680 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9049 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9594 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9266 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9362 |
| Non-inhibitor | 0.9817 | |
| AMES Toxicity | Non AMES toxic | 0.8067 |
| Carcinogens | Carcinogens | 0.7158 |
| Fish Toxicity | High FHMT | 0.8582 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8347 |
| Honey Bee Toxicity | High HBT | 0.8538 |
| Biodegradation | Not ready biodegradable | 0.5091 |
| Acute Oral Toxicity | II | 0.7533 |
| Carcinogenicity (Three-class) | Non-required | 0.6347 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.1788 | LogS |
| Caco-2 Permeability | 1.5268 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5751 | LD50, mol/kg |
| Fish Toxicity | 0.6129 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.2398 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Enols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Enols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Enol - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as enols. These are compounds containing the enol functional group, with the structure HO(R)C=CR'. Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. |
From ClassyFire