2-Methoxy-acetophenone
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 2-Methoxy-acetophenone |
| CAS number | 579-74-8 |
| Flavouring type | substances |
| FL No. | 07.254 |
| 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 | 68481 |
| IUPAC Name | 1-(2-methoxyphenyl)ethanone |
| InChI | InChI=1S/C9H10O2/c1-7(10)8-5-3-4-6-9(8)11-2/h3-6H,1-2H3 |
| InChI Key | DWPLEOPKBWNPQV-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)C1=CC=CC=C1OC |
| Molecular Formula | C9H10O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 150.177 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 143.0 |
| 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 A A A A D A S A m A I y B o A A B A C I A q B S A A A C C A A k I A A I i A E G C M g M J j a E N R q A M W A k 4 B E I q 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 | 26.3 |
| 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+ | 0.9601 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.9210 |
| P-glycoprotein Substrate | Non-substrate | 0.7339 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8274 |
| Non-inhibitor | 0.9358 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8525 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9136 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8137 |
| CYP450 2D6 Substrate | Non-substrate | 0.7638 |
| CYP450 3A4 Substrate | Non-substrate | 0.6115 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8495 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9761 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9647 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5000 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9446 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6561 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9106 |
| Non-inhibitor | 0.9609 | |
| AMES Toxicity | Non AMES toxic | 0.9241 |
| Carcinogens | Non-carcinogens | 0.7985 |
| Fish Toxicity | High FHMT | 0.7836 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9515 |
| Honey Bee Toxicity | High HBT | 0.8392 |
| Biodegradation | Ready biodegradable | 0.8145 |
| Acute Oral Toxicity | III | 0.8720 |
| Carcinogenicity (Three-class) | Non-required | 0.6051 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9335 | LogS |
| Caco-2 Permeability | 1.9030 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8089 | LD50, mol/kg |
| Fish Toxicity | 1.2163 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1817 | 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 - Phenoxy compound - Methoxybenzene - Aryl alkyl ketone - Phenol ether - Benzoyl - Anisole - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Ether - 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