Furfural
(right click,save link as to download,it is a temp file,please download as soon as possible, you can also use CTRL+S to save the whole html page)
Basic Info
| Common Name | Furfural(F06289) |
| 2D Structure | |
| FRCD ID | F06289 |
| CAS Number | 98-01-1 |
| PubChem CID | 7362 |
| Formula | C5H4O2 |
| IUPAC Name | furan-2-carbaldehyde |
| InChI Key | HYBBIBNJHNGZAN-UHFFFAOYSA-N |
| InChI | InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H |
| Canonical SMILES | C1=COC(=C1)C=O |
| Isomeric SMILES | C1=COC(=C1)C=O |
| Synonyms |
FURFURAL
2-Furaldehyde
furan-2-carbaldehyde
98-01-1
2-Furancarboxaldehyde
Furaldehyde
2-Formylfuran
Furfuraldehyde
Fural
2-Furanaldehyde
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| 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. |
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 |
| Monoisotopic Mass | 96.021 |
| Exact Mass | 96.021 |
| XLogP | 0.4 |
| 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 |
ADMET
| 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 |
| 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 |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Pine nut kernels (Pine nut kernels from other species than Pinus pinea, Pine nut kernels from other species than Pinus pinea, Pine nut kernels from other species than Pinus pinea, Pine nut kernels ... | 0120090 | European Union | 1 | 01/09/2008 | |
| Asparagus (Hop sprouts,) | 0270010 | European Union | 1 | 01/09/2008 | |
| Globe artichokes (Banana flowers,) | 0270050 | European Union | 1 | 01/09/2008 | |
| Cultivated fungi (Common mushrooms/button mushrooms/champignons mushrooms, Corn smuts/ Mexican truffles, Enokitake/winter mushrooms, Fusarium venenatum, Horse mushrooms, Jew's ears/hirneola, Nameko... | 0280010 | European Union | 1 | 01/09/2008 | |
| TEAS, COFFEE, HERBAL INFUSIONS, COCOA AND CAROBS | 0600000 | European Union | 1 | 01/09/2008 | |
| Rose (Almond, Bee balm, Bitter orange/sour orange, Black locust, Cat’s foot, Chrysanthemum, Cinnamon, Clary sage, Cornflower, Cowslip/primrose, Daisy, Dyer’s broom, Elder, Field poppy, Great mullei... | 0631030 | European Union | 1 | 01/09/2008 | |
| Strawberry (Absinth/common wormwood, Agrimony, Alfalfa/lucerne, Aloe (leaf gel), Alpine ladies mantle, Bearberry, Bilberry/European blueberry/whortleberry, Birch, Bitter orange/sour orange, Blackbe... | 0632010 | European Union | 1 | 01/09/2008 | |
| Root and rhizome spices | 0840000 | European Union | 1 | 01/09/2008 | |
| Cloves (Cassia buds, Cassia buds, Cassia buds,) | 0850010 | European Union | 1 | 01/09/2008 | |
| (f) poultry (Bobwhite quail, Chicken (including silkie chicken), Collared Dove, Duck, Geese, Green peafowl, Guinea fowl, Japanese quail, Muskovy duck, Mute swan, Partridge, Peafowl, Pheasant, Pigeo... | 1016000 | European Union | 1 | 01/09/2008 | |
| Milk | 1020000 | European Union | 1 | 01/09/2008 | |
| Cattle (Species listed with code numbers 1012000-xxx,) | 1020010 | European Union | 1 | 01/09/2008 | |
| FRUITS, FRESH or FROZEN; TREE NUTS | 0100000 | European Union | 1 | 01/09/2008 | |
| Citrus fruits | 0110000 | European Union | 1 | 01/09/2008 | |
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 1 | 01/09/2008 | |
| Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,) | 0110020 | European Union | 1 | 01/09/2008 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 1 | 01/09/2008 | |
| Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 1 | 01/09/2008 | |
| Others (2) | 0110990 | European Union | 1 | 01/09/2008 | |
| Tree nuts | 0120000 | European Union | 1 | 01/09/2008 |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Oligosaccharides Derived from Red Seaweed: Production, Properties, and Potential Health and Cosmetic Applications. | Molecules | 2018 Sep 25 | 30257445 |
| Expression of Gre2p improves tolerance of engineered xylose-fermenting Saccharomyces cerevisiae to glycolaldehyde under xylose metabolism. | Appl Microbiol Biotechnol | 2018 Sep | 30027490 |
| Effect of carob variety and roasting on the antioxidant capacity, and the phenolic and furanic contents of carob liquors. | J Sci Food Agric | 2018 Oct 22 | 30350333 |
| Chromatographic fingerprinting through chemometric techniques for herbal slimming pills: A way of adulterant identification. | Forensic Sci Int | 2018 May | 29602149 |
| Single-cell Protein and Xylitol Production by a Novel Yeast Strain Candidaintermedia FL023 from Lignocellulosic Hydrolysates and Xylose. | Appl Biochem Biotechnol | 2018 May | 29098561 |
| Generation of 2-Furfurylthiol by Carbon-Sulfur Lyase from the Baijiu YeastSaccharomyces cerevisiae G20. | J Agric Food Chem | 2018 Mar 7 | 29436228 |
| Anaerobic detoxification fermentation by Rhodospirillum rubrum for rice straw as feed with moderate pretreatment. | Prep Biochem Biotechnol | 2018 Jan 2 | 29194020 |
| Furfural and 5-hydroxymethyl-furfural degradation using recombinant manganese peroxidase. | Enzyme Microb Technol | 2018 Jan | 29108628 |
| Production of xylitol and bio-detoxification of cocoa pod husk hemicellulosehydrolysate by Candida boidinii XM02G. | PLoS One | 2018 Apr 11 | 29641547 |
| Metabolic engineering of Saccharomyces cerevisiae for improvement in stressestolerance. | Bioengineered | 2017 Sep 3 | 27937123 |
| An aerobic detoxification photofermentation by Rhodospirillum rubrum for converting soy sauce residue into feed with moderate pretreatment. | World J Microbiol Biotechnol | 2017 Sep 25 | 28948457 |
| Concept for Recycling Waste Biomass from the Sugar Industry for Chemical andBiotechnological Purposes. | Molecules | 2017 Sep 13 | 28902173 |
| Influence of ripeness and maceration of the grapes on levels of furan and carbonyl compounds in wine - Simultaneous quantitative determination and assessment of the exposure risk to these compounds. | Food Chem | 2017 Sep 1 | 28407955 |
| Formation of Reactive Intermediates, Color, and Antioxidant Activity in theMaillard Reaction of Maltose in Comparison to d-Glucose. | J Agric Food Chem | 2017 Oct 11 | 28880081 |
| A validated fast difference spectrophotometric method for 5-hydroxymethyl-2-furfural (HMF) determination in corn syrups. | Food Chem | 2017 Aug 1 | 28317713 |
| Thermal Behavior of d-Ribose Adsorbed on Silica: Effect of Inorganic SaltCoadsorption and Significance for Prebiotic Chemistry. | Chemistry | 2016 Oct 24 | 27624284 |
| Medium engineering for enhanced production of undecylprodigiosin antibiotic inStreptomyces coelicolor using oil palm biomass hydrolysate as a carbon source. | Bioresour Technol | 2016 Oct | 26951741 |
| Detection of 5-hydroxymethylfurfural and furfural in the aerosol of electronic cigarettes. | Tob Control | 2016 Nov | 27798321 |
| Continuous co-production of ethanol and xylitol from rice straw hydrolysate in a membrane bioreactor. | Folia Microbiol (Praha) | 2016 May | 26354791 |
| Liberation of fermentable sugars from soybean hull biomass using ionic liquid 1-butyl-3-methylimidazolium acetate and their bioconversion to ethanol. | Biotechnol Prog | 2016 Mar | 26588200 |