FURFURAL
Relevant Data
Flavouring Substances Approved by European Union:
General Information
| Mainterm | FURFURAL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 98-01-1 |
| Regnum |
175.105 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7362 |
| IUPAC Name | furan-2-carbaldehyde |
| InChI | InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H |
| InChI Key | HYBBIBNJHNGZAN-UHFFFAOYSA-N |
| Canonical SMILES | C1=COC(=C1)C=O |
| Molecular Formula | C5H4O2 |
| Wikipedia | furfural |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 96.085 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 70.5 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B g 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 A A A A A A A A A A A A B g A A A G g A A A A A A C A S g k A I w B I A A B E C I A K 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 G S C k w B E I q Y a I B g 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 | 30.2 |
| Monoisotopic Mass | 96.021 |
| Exact Mass | 96.021 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9912 |
| Human Intestinal Absorption | HIA+ | 0.9969 |
| Caco-2 Permeability | Caco2+ | 0.6674 |
| P-glycoprotein Substrate | Non-substrate | 0.8168 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8765 |
| Non-inhibitor | 0.7889 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8645 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5784 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8374 |
| CYP450 2D6 Substrate | Non-substrate | 0.9173 |
| CYP450 3A4 Substrate | Non-substrate | 0.7922 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5459 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9203 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9416 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6882 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9804 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6811 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9602 |
| Non-inhibitor | 0.9668 | |
| AMES Toxicity | Non AMES toxic | 0.8079 |
| Carcinogens | Non-carcinogens | 0.7501 |
| Fish Toxicity | Low FHMT | 0.8130 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9871 |
| Honey Bee Toxicity | High HBT | 0.7027 |
| Biodegradation | Ready biodegradable | 0.9197 |
| Acute Oral Toxicity | II | 0.5951 |
| Carcinogenicity (Three-class) | Warning | 0.5404 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.1627 | LogS |
| Caco-2 Permeability | 1.5900 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0971 | LD50, mol/kg |
| Fish Toxicity | 1.9829 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1039 | 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 - Heteroaromatic compound - Furan - Oxacycle - Organoheterocyclic compound - Organic oxide - Hydrocarbon derivative - 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