2-HYDROXY-5-METHYLACETOPHENONE
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 1450-72-2 |
| JECFA number: | 2045 |
| FEMA number: | 4594 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2010 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 960-JECFA 73/101 |
| Tox Monograph: | FAS 64-JECFA 73/157 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 15068 |
| IUPAC Name | 1-(2-hydroxy-5-methylphenyl)ethanone |
| InChI | InChI=1S/C9H10O2/c1-6-3-4-9(11)8(5-6)7(2)10/h3-5,11H,1-2H3 |
| InChI Key | YNPDFBFVMJNGKZ-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC(=C(C=C1)O)C(=O)C |
| Molecular Formula | C9H10O2 |
| Wikipedia | 2-hydroxy-5-methylacetophenone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 150.177 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 154.0 |
| 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 O C O I A A C A A A I A A B A A A Q A A B A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 37.3 |
| Monoisotopic Mass | 150.068 |
| Exact Mass | 150.068 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9292 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.9357 |
| P-glycoprotein Substrate | Non-substrate | 0.7440 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9381 |
| Non-inhibitor | 0.9819 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8969 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9250 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7681 |
| CYP450 2D6 Substrate | Non-substrate | 0.7720 |
| CYP450 3A4 Substrate | Non-substrate | 0.6690 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6550 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9805 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9477 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7716 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8899 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8458 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9232 |
| Non-inhibitor | 0.9653 | |
| AMES Toxicity | Non AMES toxic | 0.9410 |
| Carcinogens | Non-carcinogens | 0.7568 |
| Fish Toxicity | High FHMT | 0.7761 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9856 |
| Honey Bee Toxicity | High HBT | 0.7717 |
| Biodegradation | Ready biodegradable | 0.6796 |
| Acute Oral Toxicity | III | 0.9202 |
| Carcinogenicity (Three-class) | Non-required | 0.7323 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5861 | LogS |
| Caco-2 Permeability | 1.9226 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1390 | LD50, mol/kg |
| Fish Toxicity | 0.8651 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3079 | 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 - P-cresol - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Toluene - 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