ACETOPHENONE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | ACETOPHENONE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 98-86-2 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7410 |
| IUPAC Name | 1-phenylethanone |
| InChI | InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3 |
| InChI Key | KWOLFJPFCHCOCG-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)C1=CC=CC=C1 |
| Molecular Formula | C8H8O |
| Wikipedia | acetophenone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 120.151 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 101.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w I 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 A y A I A A A A C I A q B S A A A C A A A k A A A I i A E A A M g I I D K A F R C A I Q A g g A A I i Y c I i I C O 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 A A A A = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 120.058 |
| Exact Mass | 120.058 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9797 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.9341 |
| P-glycoprotein Substrate | Non-substrate | 0.7597 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9450 |
| Non-inhibitor | 0.9763 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8590 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6880 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7805 |
| CYP450 2D6 Substrate | Non-substrate | 0.9509 |
| CYP450 3A4 Substrate | Non-substrate | 0.7786 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5228 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9701 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9716 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9347 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9698 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8214 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9106 |
| Non-inhibitor | 0.9672 | |
| AMES Toxicity | Non AMES toxic | 0.9688 |
| Carcinogens | Non-carcinogens | 0.5810 |
| Fish Toxicity | High FHMT | 0.5368 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9855 |
| Honey Bee Toxicity | High HBT | 0.7231 |
| Biodegradation | Ready biodegradable | 0.8039 |
| Acute Oral Toxicity | III | 0.7886 |
| Carcinogenicity (Three-class) | Non-required | 0.6607 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3165 | LogS |
| Caco-2 Permeability | 2.0139 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0238 | LD50, mol/kg |
| Fish Toxicity | 2.0848 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3349 | 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 - Benzenoid - Monocyclic benzene moiety - 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