1-Ethyl-2-pyrrolecarboxaldehyde
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 1-Ethyl-2-pyrrolecarboxaldehyde |
| CAS number | 2167-14-8 |
| Flavouring type | substances |
| FL No. | 14.169 |
| 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 | 579338 |
| IUPAC Name | 1-ethylpyrrole-2-carbaldehyde |
| InChI | InChI=1S/C7H9NO/c1-2-8-5-3-4-7(8)6-9/h3-6H,2H2,1H3 |
| InChI Key | DVLGEHCERRWDIX-UHFFFAOYSA-N |
| Canonical SMILES | CCN1C=CC=C1C=O |
| Molecular Formula | C7H9NO |
| Wikipedia | 1-ethyl-2-pyrrolecarboxaldehyde |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 123.155 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 103.0 |
| 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 W A A A A A A A A A A A A A A A A A B g A A A H g A A A A A A C A j h l g Y + g J M M E A C o A T x 3 x A C C g C A 3 A i A I 2 C G 4 Z N g I I P L A l b G E A Q h g g A D I y Y Y Y A Q 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 | 22.0 |
| Monoisotopic Mass | 123.068 |
| Exact Mass | 123.068 |
| XLogP3 | None |
| XLogP3-AA | 0.8 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9917 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7467 |
| P-glycoprotein Substrate | Non-substrate | 0.7356 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9207 |
| Non-inhibitor | 0.8655 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7029 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6671 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7718 |
| CYP450 2D6 Substrate | Non-substrate | 0.8265 |
| CYP450 3A4 Substrate | Non-substrate | 0.6881 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5798 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8589 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9399 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6899 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9563 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7246 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9272 |
| Non-inhibitor | 0.8316 | |
| AMES Toxicity | Non AMES toxic | 0.6515 |
| Carcinogens | Non-carcinogens | 0.8375 |
| Fish Toxicity | Low FHMT | 0.6329 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8824 |
| Honey Bee Toxicity | Low HBT | 0.7418 |
| Biodegradation | Not ready biodegradable | 0.5722 |
| Acute Oral Toxicity | III | 0.6178 |
| Carcinogenicity (Three-class) | Non-required | 0.4858 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4566 | LogS |
| Caco-2 Permeability | 1.3571 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5041 | LD50, mol/kg |
| Fish Toxicity | 1.6826 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2192 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Aldehydes |
| Direct Parent | Aryl-aldehydes |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aryl-aldehyde - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aryl-aldehydes. These are compounds containing an aldehyde group directly attached to an aromatic ring. |
From ClassyFire