1-METHYL-1H-PYRROLE-2-CARBOXALDEHYDE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| CAS number: | 1192-58-1 |
| JECFA number: | 2152 |
| FEMA number: | 4332 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2012 |
| Specs Code: | N |
| Comments: | Additional data required to complete evaluation |
| Report: | TRS 974-JECFA 76 |
| Tox Monograph: | FAS 67 JECFA 76 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 14504 |
| IUPAC Name | 1-methylpyrrole-2-carbaldehyde |
| InChI | InChI=1S/C6H7NO/c1-7-4-2-3-6(7)5-8/h2-5H,1H3 |
| InChI Key | OUKQTRFCDKSEPL-UHFFFAOYSA-N |
| Canonical SMILES | CN1C=CC=C1C=O |
| Molecular Formula | C6H7NO |
| Wikipedia | 1-methyl-1H-pyrrole-2-carboxaldehyde |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 109.128 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 92.5 |
| CACTVS Substructure Key Fingerprint | A A A D c Y 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 | 109.053 |
| Exact Mass | 109.053 |
| XLogP3 | None |
| XLogP3-AA | 0.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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+ | 0.9932 |
| Human Intestinal Absorption | HIA+ | 0.9948 |
| Caco-2 Permeability | Caco2+ | 0.8031 |
| P-glycoprotein Substrate | Non-substrate | 0.8298 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9306 |
| Non-inhibitor | 0.9550 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7694 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5809 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7295 |
| CYP450 2D6 Substrate | Non-substrate | 0.8544 |
| CYP450 3A4 Substrate | Non-substrate | 0.6627 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6913 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9071 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9529 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7863 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9593 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5213 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9489 |
| Non-inhibitor | 0.9098 | |
| AMES Toxicity | Non AMES toxic | 0.7677 |
| Carcinogens | Non-carcinogens | 0.9149 |
| Fish Toxicity | Low FHMT | 0.7413 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5109 |
| Honey Bee Toxicity | Low HBT | 0.7340 |
| Biodegradation | Ready biodegradable | 0.5915 |
| Acute Oral Toxicity | III | 0.6413 |
| Carcinogenicity (Three-class) | Non-required | 0.4628 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.3280 | LogS |
| Caco-2 Permeability | 1.4376 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1844 | LD50, mol/kg |
| Fish Toxicity | 1.8261 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1309 | 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 - N-methylpyrrole - 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