VANILLYL ALCOHOL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | VANILLYL ALCOHOL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 498-00-0 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62348 |
| IUPAC Name | 4-(hydroxymethyl)-2-methoxyphenol |
| InChI | InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3 |
| InChI Key | ZENOXNGFMSCLLL-UHFFFAOYSA-N |
| Canonical SMILES | COC1=C(C=CC(=C1)CO)O |
| Molecular Formula | C8H10O3 |
| Wikipedia | vanillyl alcohol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 154.165 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Complexity | 116.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w M 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 g m A I y B o A A B g C A A i B C A A A C C A A g I A A I i A A G i I g N N i K G M R q A c C M k w B E L u A f A 4 D Q O I A A B A A A A Q A B A A A I A A A C A A A A A A A A A A A = = |
| Topological Polar Surface Area | 49.7 |
| Monoisotopic Mass | 154.063 |
| Exact Mass | 154.063 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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- | 0.5395 |
| Human Intestinal Absorption | HIA+ | 0.9873 |
| Caco-2 Permeability | Caco2+ | 0.8006 |
| P-glycoprotein Substrate | Non-substrate | 0.6278 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8533 |
| Non-inhibitor | 0.5632 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8220 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8936 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7743 |
| CYP450 2D6 Substrate | Non-substrate | 0.8371 |
| CYP450 3A4 Substrate | Non-substrate | 0.6772 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7478 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8766 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9685 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7352 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9156 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6466 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9315 |
| Non-inhibitor | 0.8676 | |
| AMES Toxicity | Non AMES toxic | 0.9059 |
| Carcinogens | Non-carcinogens | 0.8632 |
| Fish Toxicity | Low FHMT | 0.7007 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8319 |
| Honey Bee Toxicity | High HBT | 0.7007 |
| Biodegradation | Ready biodegradable | 0.7578 |
| Acute Oral Toxicity | III | 0.7757 |
| Carcinogenicity (Three-class) | Non-required | 0.6133 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.9940 | LogS |
| Caco-2 Permeability | 1.0425 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6954 | LD50, mol/kg |
| Fish Toxicity | 2.2040 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6248 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenols |
| Subclass | Methoxyphenols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Methoxyphenols |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Methoxyphenol - Phenoxy compound - Anisole - Methoxybenzene - Benzyl alcohol - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Monocyclic benzene moiety - Ether - Primary alcohol - Aromatic alcohol - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. |
From ClassyFire