2-Acetyl-1-pyrroline
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 2-Acetyl-1-pyrroline |
| CAS number | 99583-29-6 |
| JECFA number | 1604 |
| Flavouring type | substances |
| FL No. | 14.080 |
| 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 | 15801179 |
| IUPAC Name | 1-(3,4-dihydro-2H-pyrrol-2-yl)ethanone |
| InChI | InChI=1S/C6H9NO/c1-5(8)6-3-2-4-7-6/h4,6H,2-3H2,1H3 |
| InChI Key | HPPBLSRFMVHCME-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)C1CCC=N1 |
| Molecular Formula | C6H9NO |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 111.144 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 129.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B i I A A A A A A A A A A A A A A A A A A A A Q A A A A A A A A A A A A A A A A A A A A A A H g A A A A A A C C z B g A Q C A A I A A A A o A J A x B A A A A A A A A A A A A A G w A A A A A B I A g A A A A A A A A A A A A A E 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 A A A A A A A A = = |
| Topological Polar Surface Area | 29.4 |
| Monoisotopic Mass | 111.068 |
| Exact Mass | 111.068 |
| XLogP3 | None |
| XLogP3-AA | -0.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9882 |
| Human Intestinal Absorption | HIA+ | 0.9907 |
| Caco-2 Permeability | Caco2+ | 0.5958 |
| P-glycoprotein Substrate | Non-substrate | 0.6857 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8913 |
| Non-inhibitor | 0.9319 | |
| Renal Organic Cation Transporter | Inhibitor | 0.5236 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4548 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7390 |
| CYP450 2D6 Substrate | Non-substrate | 0.7376 |
| CYP450 3A4 Substrate | Non-substrate | 0.6139 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5916 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9346 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9013 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7971 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9821 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8710 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9291 |
| Non-inhibitor | 0.9628 | |
| AMES Toxicity | Non AMES toxic | 0.7849 |
| Carcinogens | Non-carcinogens | 0.8764 |
| Fish Toxicity | Low FHMT | 0.9735 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8971 |
| Honey Bee Toxicity | Low HBT | 0.5732 |
| Biodegradation | Not ready biodegradable | 0.6104 |
| Acute Oral Toxicity | III | 0.5545 |
| Carcinogenicity (Three-class) | Non-required | 0.5974 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.1021 | LogS |
| Caco-2 Permeability | 1.1532 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1933 | LD50, mol/kg |
| Fish Toxicity | 2.5759 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0799 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyrrolines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyrrolines |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Pyrroline - Ketone - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Imine - Carbonyl group - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyrrolines. These are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms. |
From ClassyFire