Acetovanillone
General Information
| Chemical name | Acetovanillone |
| CAS number | 498-02-2 |
| COE number | 11035 |
| Flavouring type | substances |
| FL No. | 07.142 |
| 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 | 2214 |
| IUPAC Name | 1-(4-hydroxy-3-methoxyphenyl)ethanone |
| InChI | InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3 |
| InChI Key | DFYRUELUNQRZTB-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)C1=CC(=C(C=C1)O)OC |
| Molecular Formula | C9H10O3 |
| Wikipedia | apocynin |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 166.176 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Complexity | 167.0 |
| 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 I y B o A A B g C I A q B S A A A C C A A k I A A I i A E G i M g N J j K G N R q A c S M k w B E L u Y e K z L D O I A A B A A A A Q A B A A A I A A A C A A A A A A A A A A A = = |
| Topological Polar Surface Area | 46.5 |
| Monoisotopic Mass | 166.063 |
| Exact Mass | 166.063 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.7627 |
| Human Intestinal Absorption | HIA+ | 0.9940 |
| Caco-2 Permeability | Caco2+ | 0.9220 |
| P-glycoprotein Substrate | Non-substrate | 0.6589 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8488 |
| Non-inhibitor | 0.8608 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8923 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9359 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7820 |
| CYP450 2D6 Substrate | Non-substrate | 0.8133 |
| CYP450 3A4 Substrate | Non-substrate | 0.6105 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6983 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9786 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9469 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7353 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9210 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8432 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9751 |
| Non-inhibitor | 0.9329 | |
| AMES Toxicity | Non AMES toxic | 0.9380 |
| Carcinogens | Non-carcinogens | 0.8546 |
| Fish Toxicity | High FHMT | 0.6876 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8900 |
| Honey Bee Toxicity | High HBT | 0.7851 |
| Biodegradation | Ready biodegradable | 0.6240 |
| Acute Oral Toxicity | III | 0.9007 |
| Carcinogenicity (Three-class) | Non-required | 0.5767 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.7273 | LogS |
| Caco-2 Permeability | 1.4696 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0691 | LD50, mol/kg |
| Fish Toxicity | 2.0226 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1244 | 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 - Methoxyphenol - Acetophenone - Phenoxy compound - Methoxybenzene - Aryl alkyl ketone - Anisole - Phenol ether - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - 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