4-Hydroxybenzaldehyde
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 4-Hydroxybenzaldehyde |
| CAS number | 123-08-0 |
| COE number | 558 |
| JECFA number | 956 |
| Flavouring type | substances |
| FL No. | 05.047 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 126 |
| IUPAC Name | 4-hydroxybenzaldehyde |
| InChI | InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H |
| InChI Key | RGHHSNMVTDWUBI-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC(=CC=C1C=O)O |
| Molecular Formula | C7H6O2 |
| Wikipedia | 4-hydroxybenzaldehyde |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 122.123 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 93.1 |
| CACTVS Substructure Key Fingerprint | A A A D c Y 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 I A i h S g A A C A A A k I A A I i A E G C M g I J j K C F R K A c Q A k w B E I m Y e I z A D 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 | 37.3 |
| Monoisotopic Mass | 122.037 |
| Exact Mass | 122.037 |
| 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+ | 0.8471 |
| Human Intestinal Absorption | HIA+ | 0.9974 |
| Caco-2 Permeability | Caco2+ | 0.9481 |
| P-glycoprotein Substrate | Non-substrate | 0.8071 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9733 |
| Non-inhibitor | 0.9834 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8807 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8662 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7895 |
| CYP450 2D6 Substrate | Non-substrate | 0.9182 |
| CYP450 3A4 Substrate | Non-substrate | 0.7440 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7521 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9852 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9701 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9056 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9155 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9288 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9103 |
| Non-inhibitor | 0.9768 | |
| AMES Toxicity | Non AMES toxic | 0.9594 |
| Carcinogens | Non-carcinogens | 0.7816 |
| Fish Toxicity | High FHMT | 0.6677 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9329 |
| Honey Bee Toxicity | High HBT | 0.8161 |
| Biodegradation | Ready biodegradable | 0.8962 |
| Acute Oral Toxicity | III | 0.7924 |
| Carcinogenicity (Three-class) | Non-required | 0.6213 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.5241 | LogS |
| Caco-2 Permeability | 1.8828 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8909 | LD50, mol/kg |
| Fish Toxicity | 1.6193 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0225 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Aldehydes - Aryl-aldehydes - Benzaldehydes |
| Direct Parent | Hydroxybenzaldehydes |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Hydroxybenzaldehyde - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group. |
From ClassyFire