4-HYDROXYBENZYL ALCOHOL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | 4-HYDROXYBENZYL ALCOHOL |
| CAS number: | 623-05-2 |
| JECFA number: | 955 |
| FEMA number: | 3987 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2001 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 909-JECFA 57/84 |
| Tox Monograph: | FAS 48-JECFA 57/273 |
| Specification: | COMPENDIUM ADDENDUM 10/FNP 52 Add.10/48 (2002) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 125 |
| IUPAC Name | 4-(hydroxymethyl)phenol |
| InChI | InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2 |
| InChI Key | BVJSUAQZOZWCKN-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC(=CC=C1CO)O |
| Molecular Formula | C7H8O2 |
| Wikipedia | 4-hydroxybenzyl alcohol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 124.139 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 75.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 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 N i K C E R K A c A A k w B E I m A e A 4 C Q 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 | 40.5 |
| Monoisotopic Mass | 124.052 |
| Exact Mass | 124.052 |
| 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+ | 0.6545 |
| Human Intestinal Absorption | HIA+ | 0.9929 |
| Caco-2 Permeability | Caco2+ | 0.8398 |
| P-glycoprotein Substrate | Non-substrate | 0.7828 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9695 |
| Non-inhibitor | 0.9198 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8157 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8158 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8153 |
| CYP450 2D6 Substrate | Non-substrate | 0.8742 |
| CYP450 3A4 Substrate | Non-substrate | 0.7631 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6005 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9496 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9733 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7145 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8755 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7086 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8231 |
| Non-inhibitor | 0.9437 | |
| AMES Toxicity | Non AMES toxic | 0.9216 |
| Carcinogens | Non-carcinogens | 0.7483 |
| Fish Toxicity | Low FHMT | 0.7261 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8929 |
| Honey Bee Toxicity | High HBT | 0.7694 |
| Biodegradation | Ready biodegradable | 0.8850 |
| Acute Oral Toxicity | II | 0.4871 |
| Carcinogenicity (Three-class) | Non-required | 0.6749 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.0548 | LogS |
| Caco-2 Permeability | 1.4716 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0264 | LD50, mol/kg |
| Fish Toxicity | 1.7840 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7554 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzyl alcohols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzyl alcohols |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzyl alcohol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure. |
From ClassyFire