2-AMINOACETOPHENONE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| CAS number: | 551-93-9 |
| JECFA number: | 2043 |
| FEMA number: | 3906 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2012 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 974-JECFA 76 |
| Tox Monograph: | FSA 67-JECFA 76 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 11086 |
| IUPAC Name | 1-(2-aminophenyl)ethanone |
| InChI | InChI=1S/C8H9NO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,9H2,1H3 |
| InChI Key | GTDQGKWDWVUKTI-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)C1=CC=CC=C1N |
| Molecular Formula | C8H9NO |
| Wikipedia | 2'-aminoacetophenone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 135.166 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 133.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B y 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 H g A Q A A A A D A y B m A A y w I B A A A C I A q R S Q A C C A A A k A g A I i A E A Z M g I I D q A l Z G A I Y B g k A A I y c c Y i I C O A A A A A A A C A A A A A A A A A A Q A A A A A A A A A A A = = |
| Topological Polar Surface Area | 43.1 |
| Monoisotopic Mass | 135.068 |
| Exact Mass | 135.068 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9689 |
| Human Intestinal Absorption | HIA+ | 0.9947 |
| Caco-2 Permeability | Caco2+ | 0.8217 |
| P-glycoprotein Substrate | Non-substrate | 0.8522 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8714 |
| Non-inhibitor | 0.9719 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8786 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5414 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7902 |
| CYP450 2D6 Substrate | Non-substrate | 0.8869 |
| CYP450 3A4 Substrate | Non-substrate | 0.7418 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7330 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8334 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9140 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7737 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9471 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7511 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9244 |
| Non-inhibitor | 0.9203 | |
| AMES Toxicity | AMES toxic | 0.7047 |
| Carcinogens | Non-carcinogens | 0.6019 |
| Fish Toxicity | High FHMT | 0.6639 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6889 |
| Honey Bee Toxicity | Low HBT | 0.7267 |
| Biodegradation | Ready biodegradable | 0.5419 |
| Acute Oral Toxicity | III | 0.8488 |
| Carcinogenicity (Three-class) | Non-required | 0.6539 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.7047 | LogS |
| Caco-2 Permeability | 1.6884 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1314 | LD50, mol/kg |
| Fish Toxicity | 2.1484 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4161 | 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 - Benzoyl - Aryl alkyl ketone - Aniline or substituted anilines - Benzenoid - Monocyclic benzene moiety - Vinylogous amide - Amine - Primary amine - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - 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