2-BENZOFURANCARBOXALDEHYDE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 2-FORMYLBENZOFURAN |
| Chemical Names: | 2-BENZOFURANCARBOXALDEHYDE |
| CAS number: | 4265-16-1 |
| COE number: | 2247 |
| JECFA number: | 751 |
| FEMA number: | 3128 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2000 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 901-JECFA 55/37 |
| Tox Monograph: | FAS 46-JECFA 55/137 |
| Specification: | COMPENDIUM ADDENDUM 8/FNP 52 Add.8/174 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61341 |
| IUPAC Name | 1-benzofuran-2-carbaldehyde |
| InChI | InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H |
| InChI Key | ADDZHRRCUWNSCS-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C2C(=C1)C=C(O2)C=O |
| Molecular Formula | C9H6O2 |
| Wikipedia | 2-formylbenzofuran |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 146.145 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 156.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B w M A A A A A A A A A A A A A A A A A A A A S A A A A A w A A A A A A A A A E g B 8 A A A G g A A A A A A D A S g m A I w B s A A B E C I A q h S g A I C C A A k I A A I i A F G C M g M J j K E N R 6 C O S C k w B E I q Y e I z q D u A A A A A A A I A A A A A A A A A B A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 30.2 |
| Monoisotopic Mass | 146.037 |
| Exact Mass | 146.037 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9861 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6706 |
| P-glycoprotein Substrate | Non-substrate | 0.7651 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8366 |
| Non-inhibitor | 0.5637 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8511 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.3409 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8331 |
| CYP450 2D6 Substrate | Non-substrate | 0.9081 |
| CYP450 3A4 Substrate | Non-substrate | 0.7621 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8259 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9472 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9255 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6125 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9470 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6621 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9444 |
| Non-inhibitor | 0.9545 | |
| AMES Toxicity | Non AMES toxic | 0.5566 |
| Carcinogens | Non-carcinogens | 0.8617 |
| Fish Toxicity | Low FHMT | 0.5502 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9903 |
| Honey Bee Toxicity | High HBT | 0.7635 |
| Biodegradation | Ready biodegradable | 0.7064 |
| Acute Oral Toxicity | III | 0.8085 |
| Carcinogenicity (Three-class) | Warning | 0.5173 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0496 | LogS |
| Caco-2 Permeability | 1.7154 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0821 | LD50, mol/kg |
| Fish Toxicity | 1.0747 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0320 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzofurans |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzofurans |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzofuran - Aryl-aldehyde - Benzenoid - Heteroaromatic compound - Furan - Oxacycle - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aldehyde - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. |
From ClassyFire