P-VINYLPHENOL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | P-VINYLPHENOL |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 2628-17-3 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62453 |
| IUPAC Name | 4-ethenylphenol |
| InChI | InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2 |
| InChI Key | FUGYGGDSWSUORM-UHFFFAOYSA-N |
| Canonical SMILES | C=CC1=CC=C(C=C1)O |
| Molecular Formula | C8H8O |
| Wikipedia | 4-vinylphenol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 120.151 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 90.7 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w 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 w A A A A A A A A A A A B A A A A G g A A C A A A D A S A m A A w B o A A A g C A A i B C A A A C A A A g I A A I i A A G C I g I J i K C E R K A c A A k w B E I m A e A w A A O I A A A A A A A A A B 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 | 120.058 |
| Exact Mass | 120.058 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.8911 |
| Human Intestinal Absorption | HIA+ | 0.9919 |
| Caco-2 Permeability | Caco2+ | 0.9083 |
| P-glycoprotein Substrate | Non-substrate | 0.7790 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9407 |
| Non-inhibitor | 0.9863 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8636 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5868 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7971 |
| CYP450 2D6 Substrate | Non-substrate | 0.9079 |
| CYP450 3A4 Substrate | Non-substrate | 0.7337 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5270 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9374 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9630 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7078 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8001 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7529 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8089 |
| Non-inhibitor | 0.9717 | |
| AMES Toxicity | Non AMES toxic | 0.9107 |
| Carcinogens | Non-carcinogens | 0.7486 |
| Fish Toxicity | High FHMT | 0.9668 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9660 |
| Honey Bee Toxicity | High HBT | 0.8600 |
| Biodegradation | Not ready biodegradable | 0.5295 |
| Acute Oral Toxicity | II | 0.7177 |
| Carcinogenicity (Three-class) | Non-required | 0.6492 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.2684 | LogS |
| Caco-2 Permeability | 1.7962 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5878 | LD50, mol/kg |
| Fish Toxicity | 0.7741 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5517 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Styrenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Styrenes |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Styrene - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. |
From ClassyFire