4-ALLYLPHENOL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | CHAVICOL, p-HYDROXYALLYLBENZENE |
| Chemical Names: | 4-ALLYLPHENOL |
| CAS number: | 501-92-8 |
| COE number: | 4058 |
| JECFA number: | 1527 |
| FEMA number: | 4075 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2008 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 69 |
| Specs Code: | S |
| Report: | RS 952-JECFA 69/153 |
| Tox Monograph: | FAS 60-JECFA 69/629 |
| Specification: | FAO JECFA Monographs 5/135 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 68148 |
| IUPAC Name | 4-prop-2-enylphenol |
| InChI | InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7,10H,1,3H2 |
| InChI Key | RGIBXDHONMXTLI-UHFFFAOYSA-N |
| Canonical SMILES | C=CCC1=CC=C(C=C1)O |
| Molecular Formula | C9H10O |
| Wikipedia | chavicol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 134.178 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 101.0 |
| 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 I 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 | 134.073 |
| Exact Mass | 134.073 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9117 |
| Human Intestinal Absorption | HIA+ | 0.9857 |
| Caco-2 Permeability | Caco2+ | 0.8979 |
| P-glycoprotein Substrate | Non-substrate | 0.7725 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9254 |
| Non-inhibitor | 0.9506 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8483 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6076 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7906 |
| CYP450 2D6 Substrate | Non-substrate | 0.8987 |
| CYP450 3A4 Substrate | Non-substrate | 0.7441 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5732 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8971 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9455 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5214 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7309 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6151 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7170 |
| Non-inhibitor | 0.9696 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.7331 |
| Fish Toxicity | High FHMT | 0.9784 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9653 |
| Honey Bee Toxicity | High HBT | 0.8600 |
| Biodegradation | Not ready biodegradable | 0.6845 |
| Acute Oral Toxicity | II | 0.5373 |
| Carcinogenicity (Three-class) | Non-required | 0.6702 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5450 | LogS |
| Caco-2 Permeability | 1.7085 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4118 | LD50, mol/kg |
| Fish Toxicity | 0.4703 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4611 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenols |
| Subclass | 1-hydroxy-2-unsubstituted benzenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1-hydroxy-2-unsubstituted benzenoids |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that a unsubstituted at the 2-position. |
From ClassyFire