4-Methoxyphenylacetone
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 4-Methoxyphenylacetone |
| CAS number | 122-84-9 |
| COE number | 11836 |
| JECFA number | 813 |
| Flavouring type | substances |
| FL No. | 07.087 |
| 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 | 31231 |
| IUPAC Name | 1-(4-methoxyphenyl)propan-2-one |
| InChI | InChI=1S/C10H12O2/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3 |
| InChI Key | WFWKNGZODAOLEO-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)CC1=CC=C(C=C1)OC |
| Molecular Formula | C10H12O2 |
| Wikipedia | 1-(p-methoxyphenyl)-2-propanone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 164.204 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 146.0 |
| 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 g I A A I i A E G C I g M J j K E N R q A M C A k w B E I q A e I y K C 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 | 26.3 |
| Monoisotopic Mass | 164.084 |
| Exact Mass | 164.084 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9400 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.9061 |
| P-glycoprotein Substrate | Non-substrate | 0.7195 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8341 |
| Non-inhibitor | 0.8714 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8525 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8788 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8155 |
| CYP450 2D6 Substrate | Non-substrate | 0.7977 |
| CYP450 3A4 Substrate | Non-substrate | 0.5680 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8222 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9678 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8813 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7274 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9327 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8128 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8509 |
| Non-inhibitor | 0.9539 | |
| AMES Toxicity | Non AMES toxic | 0.9598 |
| Carcinogens | Non-carcinogens | 0.7134 |
| Fish Toxicity | High FHMT | 0.7631 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9191 |
| Honey Bee Toxicity | High HBT | 0.8437 |
| Biodegradation | Ready biodegradable | 0.6955 |
| Acute Oral Toxicity | III | 0.8631 |
| Carcinogenicity (Three-class) | Non-required | 0.5736 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.5621 | LogS |
| Caco-2 Permeability | 1.6513 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6658 | LD50, mol/kg |
| Fish Toxicity | 0.9783 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5029 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenylpropanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpropanes |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenylpropane - Phenoxy compound - Methoxybenzene - Phenol ether - Anisole - Alkyl aryl ether - Ketone - Ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. |
From ClassyFire