4-Hydroxyacetophenone
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 4-Hydroxyacetophenone |
| CAS number | 99-93-4 |
| Flavouring type | substances |
| FL No. | 07.243 |
| 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 | 7469 |
| IUPAC Name | 1-(4-hydroxyphenyl)ethanone |
| InChI | InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3 |
| InChI Key | TXFPEBPIARQUIG-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)C1=CC=C(C=C1)O |
| Molecular Formula | C8H8O2 |
| Wikipedia | 4-hydroxy acetophenone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 136.15 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 123.0 |
| 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 A m A A y B o A A A g C I A q B S A 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 I 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 | 136.052 |
| Exact Mass | 136.052 |
| 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+ | 0.8174 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.9423 |
| P-glycoprotein Substrate | Non-substrate | 0.7487 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9692 |
| Non-inhibitor | 0.9830 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8866 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8861 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7247 |
| CYP450 2D6 Substrate | Non-substrate | 0.8781 |
| CYP450 3A4 Substrate | Non-substrate | 0.7024 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6211 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9769 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9750 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9346 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8918 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9328 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8984 |
| Non-inhibitor | 0.9735 | |
| AMES Toxicity | Non AMES toxic | 0.9642 |
| Carcinogens | Non-carcinogens | 0.7557 |
| Fish Toxicity | High FHMT | 0.6792 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9544 |
| Honey Bee Toxicity | High HBT | 0.8022 |
| Biodegradation | Ready biodegradable | 0.8329 |
| Acute Oral Toxicity | III | 0.8286 |
| Carcinogenicity (Three-class) | Non-required | 0.6306 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.0190 | LogS |
| Caco-2 Permeability | 1.7914 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9928 | LD50, mol/kg |
| Fish Toxicity | 1.5637 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2551 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones - Phenylketones |
| Direct Parent | Alkyl-phenylketones |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Alkyl-phenylketone - Acetophenone - Aryl alkyl ketone - 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 alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
From ClassyFire