2-HYDROXYACETOPHENONE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | o-ACETYLPHENOL |
| Chemical Names: | 2'-HYDROXYACETOPHENONE |
| CAS number: | 118-93-4 |
| COE number: | 11784 |
| JECFA number: | 727 |
| FEMA number: | 3548 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2000 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 901-JECFA 55/44 |
| Tox Monograph: | FAS 46-JECFA 55/165 |
| Specification: | COMPENDIUM ADDENDUM 8/FNP 52 Add.8/172 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8375 |
| IUPAC Name | 1-(2-hydroxyphenyl)ethanone |
| InChI | InChI=1S/C8H8O2/c1-6(9)7-4-2-3-5-8(7)10/h2-5,10H,1H3 |
| InChI Key | JECYUBVRTQDVAT-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)C1=CC=CC=C1O |
| Molecular Formula | C8H8O2 |
| Wikipedia | 2'-hydroxyacetophenone |
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 | 131.0 |
| 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 a C F R K A c U A k 4 B E I m Y e I y K C O A A A A A A A I A A A A A A A A A B 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9201 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.9277 |
| P-glycoprotein Substrate | Non-substrate | 0.7439 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9414 |
| Non-inhibitor | 0.9848 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8871 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9223 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7291 |
| CYP450 2D6 Substrate | Non-substrate | 0.8310 |
| CYP450 3A4 Substrate | Non-substrate | 0.7141 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5489 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9765 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9639 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7639 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9318 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8509 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8992 |
| Non-inhibitor | 0.9717 | |
| AMES Toxicity | Non AMES toxic | 0.9064 |
| Carcinogens | Non-carcinogens | 0.7911 |
| Fish Toxicity | High FHMT | 0.7860 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9800 |
| Honey Bee Toxicity | High HBT | 0.7520 |
| Biodegradation | Ready biodegradable | 0.7828 |
| Acute Oral Toxicity | III | 0.7972 |
| Carcinogenicity (Three-class) | Non-required | 0.6803 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.0413 | LogS |
| Caco-2 Permeability | 1.8594 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3100 | LD50, mol/kg |
| Fish Toxicity | 0.5257 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0615 | 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-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - 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