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Furfural

PubChem CID: 7362

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Compound Synonyms FURFURAL, 2-Furaldehyde, furan-2-carbaldehyde, 98-01-1, 2-Furancarboxaldehyde, Furaldehyde, Furfuraldehyde, Fural, 2-Formylfuran, 2-Furanaldehyde, 2-Furancarbonal, Furancarbonal, Furfurole, 2-Furfural, Furfurylaldehyde, 2-Furfuraldehyde, Pyromucic aldehyde, Furale, Furole, Furol, 2-Furylaldehyde, 2-Furylcarboxaldehyde, 2-Furyl-methanal, Furfurale, Furyl-methanal, 2-Furylmethanal, 2-Furil-metanale, Furan-2-carboxaldehyde, 2-furancarbaldehyde, Quakeral, Fufural, alpha-Furole, 2-Formylofuran, 2-Formyl furan, 2-Furankarbaldehyd, Nci-C56177, alpha-Furfuraldehyde, Furfural (natural), Rcra waste number U125, Furaldehydes, Caswell No. 466, FEMA No. 2489, furan-2-aldehyde, NSC 8841, CCRIS 1044, HSDB 542, CHEBI:34768, UNII-DJ1HGI319P, .alpha.-Furole, EINECS 202-627-7, DJ1HGI319P, MFCD00003229, EPA Pesticide Chemical Code 043301, BRN 0105755, 2-furancarboxyaldehyde, DTXSID1020647, AI3-04466, NSC-8841, DTXCID50647, EC 202-627-7, 5-17-09-00292 (Beilstein Handbook Reference), NCGC00091328-01, FURFURAL (IARC), FURFURAL [IARC], Furfurale [Italian], 2-Formylofuran [Polish], 2-Furankarbaldehyd [Czech], CAS-98-01-1, 2-Furil-metanale [Italian], RCRA waste no. U125, Hydrojasmal, Furfuralu, a-furfuraldehyde, Qo furfural, a-Furole, alpha-furaldehyde, 2-furanal, Furfural ACS grade, furan-2 carbaldehyde, FURFURALDEHYDES, Furfural, 99%, 2-Furaldehyde, 8CI, 2-furan-carboxaldehyde, 2-Furanocarboxyaldehyde, FURFURAL [FHFI], FURFURAL [HSDB], FURFURAL [FCC], FURFURAL [MI], 2-Furylaldehyde xypropane, U1199, WLN: T5OJ BVH, BIDD:ER0698, FURAL/PYROMUCIC ALDEHYDE, Furfural, ACS reagent, 99%, CHEMBL189362, QSPL 006, QSPL 102, FEMA 2489, Furan-2-carbaldehyde (Furfural), NSC8841, Furfural, >=98%, FCC, FG, Furfural, for synthesis, 98.0%, AAA09801, MSK21046, STR00358, UYB80380, Tox21_111114, Tox21_202191, Tox21_300170, BDBM50486229, Furaldehydes [UN1199] [Poison], STL283124, AKOS000118907, Furfural, analytical reference material, Furfural 100 microg/mL in Acetonitrile, USEPA/OPP Pesticide Code: 043301, Furfural, natural, >=98%, FCC, FG, Furfural, SAJ first grade, >=99.0%, NCGC00091328-02, NCGC00091328-03, NCGC00091328-04, NCGC00253954-01, NCGC00259740-01, 1ST21046, BP-31002, DB-003668, CS-0015696, F0073, NS00003316, EN300-18110, ASCORBIC ACID IMPURITY A [EP IMPURITY], A845786, Q412429, doi:10.14272/HYBBIBNJHNGZAN-UHFFFAOYSA-N.1, F1294-0048, InChI=1/C5H4O2/c6-4-5-2-1-3-7-5/h1-4, 202-627-7, furfural, furfuraldehyde, furfurol, 2-furaldehyde, 2-furancarboxaldehyde, furan-2-carboxaldehyde
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 30.2
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCC1
Np Classifier Class Furans
Deep Smiles O=Ccccco5
Heavy Atom Count 7.0
Classyfire Class Organooxygen compounds
Description 2-furancarboxaldehyde, also known as furaldehyde or 2-formylfuran, is a member of the class of compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring. 2-furancarboxaldehyde is soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-furancarboxaldehyde is a sweet, almond, and baked tasting compound and can be found in a number of food items such as coriander, cocoa bean, red raspberry, and rice, which makes 2-furancarboxaldehyde a potential biomarker for the consumption of these food products. 2-furancarboxaldehyde can be found primarily in feces and urine. 2-furancarboxaldehyde exists in all eukaryotes, ranging from yeast to humans.
Scaffold Graph Node Level C1CCOC1
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 70.5
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P0C6U8, P00352, Q03181, P51449, P80456, O42713, P31648, P10275
Iupac Name furan-2-carbaldehyde
Prediction Hob 1.0
Class Organooxygen compounds
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Target Id NPT94
Xlogp 0.4
Superclass Organic oxygen compounds
Subclass Carbonyl compounds
Gsk 4 400 Rule True
Molecular Formula C5H4O2
Scaffold Graph Node Bond Level c1ccoc1
Prediction Swissadme 0.0
Inchi Key HYBBIBNJHNGZAN-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.0
Logs -0.525
Rotatable Bond Count 1.0
State Liquid
Logd 0.925
Synonyms 2-Formylfuran, 2-Furaldehyde, 2-Furanaldehyde, 2-Furancarbonal, 2-Furyl-methanal, 2-Furylcarboxaldehyde, Furaldehyde, 2-Formyl furan, 2-Formylofuran, 2-Furaldehyde, 8ci, 2-Furancarboxyaldehyde, 2-Furfural, 2-Furfuraldehyde, 2-Furylaldehyde, 2-Furylaldehyde xypropane, 2-Furylmethanal, a-Furfuraldehyde, a-Furole, alpha-Furfuraldehyde, alpha-Furole, FEMA 2489, Fural, Furale, Furan-2-aldehyde, Furan-2-carbaldehyde, Furan-2-carboxaldehyde, Furancarbonal, Furfural, Furfuraldehyde, Furfurale, Furfuralu, Furfurol, Furfurole, Furfurylaldehyde, Furol, Furole, Furyl-methanal, 2-Furancarboxaldehyde, 2-furaldehyde, 2-furancarboxaldehyde, 2-furfural, furan-2-carbaldehyde, furfu ral, furfural, furfural*, furfuraldehyde, furfural⁄
Esol Class Very soluble
Functional Groups cC=O, coc
Compound Name Furfural
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 96.0211
Formal Charge 0.0
Monoisotopic Mass 96.0211
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 96.08
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteromonocyclic compounds
Lipinski Rule Of 5 True
Esol -1.1565984285714284
Inchi InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H
Smiles C1=COC(=C1)C=O
Nring 1.0
Np Classifier Biosynthetic Pathway Polyketides
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Aryl-aldehydes
Np Classifier Superclass Cyclic polyketides

  • 1. Outgoing r'ship FOUND_IN to/from Abies Balsamea (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644040
  • 2. Outgoing r'ship FOUND_IN to/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Actaea Cimicifuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Actaea Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients
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  • 10. Outgoing r'ship FOUND_IN to/from Alisma Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 15. Outgoing r'ship FOUND_IN to/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 78. Outgoing r'ship FOUND_IN to/from Crataegus Pinnatifida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 90. Outgoing r'ship FOUND_IN to/from Eucalyptus Cladocalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 91. Outgoing r'ship FOUND_IN to/from Euryale Ferox (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1595165
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  • 93. Outgoing r'ship FOUND_IN to/from Firmiana Simplex (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 94. Outgoing r'ship FOUND_IN to/from Galium Aparine (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698728
  • 95. Outgoing r'ship FOUND_IN to/from Garcinia Dulcis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1187
  • 96. Outgoing r'ship FOUND_IN to/from Gloriosa Superba (Plant) Rel Props:Reference:ISBN:9788172362140
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  • 99. Outgoing r'ship FOUND_IN to/from Handroanthus Impetiginosus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1345
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  • 109. Outgoing r'ship FOUND_IN to/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 110. Outgoing r'ship FOUND_IN to/from Ligusticum Tenuissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 111. Outgoing r'ship FOUND_IN to/from Lithospermum Erythrorhizon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 112. Outgoing r'ship FOUND_IN to/from Lobelia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 113. Outgoing r'ship FOUND_IN to/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 114. Outgoing r'ship FOUND_IN to/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 116. Outgoing r'ship FOUND_IN to/from Magnolia Obovata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9699345
  • 117. Outgoing r'ship FOUND_IN to/from Mangifera Indica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1812
  • 118. Outgoing r'ship FOUND_IN to/from Marrubium Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.854492
  • 119. Outgoing r'ship FOUND_IN to/from Marsilea Quadrifolia (Plant) Rel Props:Reference:ISBN:9770972795006
  • 120. Outgoing r'ship FOUND_IN to/from Matricaria Chamomilla (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895210
  • 121. Outgoing r'ship FOUND_IN to/from Medicago Polymorpha (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643593
  • 122. Outgoing r'ship FOUND_IN to/from Melilotus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643826
  • 123. Outgoing r'ship FOUND_IN to/from Melissa Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9697919
  • 124. Outgoing r'ship FOUND_IN to/from Mentha Arvensis (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172361792
  • 125. Outgoing r'ship FOUND_IN to/from Menyanthes Trifoliata (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788185042114
  • 126. Outgoing r'ship FOUND_IN to/from Morinda Citrifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643673
  • 127. Outgoing r'ship FOUND_IN to/from Moringa Oleifera (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.813189
  • 128. Outgoing r'ship FOUND_IN to/from Muntingia Calabura (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700655
  • 129. Outgoing r'ship FOUND_IN to/from Murraya Koenigii (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 130. Outgoing r'ship FOUND_IN to/from Musa Acuminata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.997
  • 131. Outgoing r'ship FOUND_IN to/from Nepeta Nuda (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1407678
  • 132. Outgoing r'ship FOUND_IN to/from Ocimum Basilicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 133. Outgoing r'ship FOUND_IN to/from Ocimum Gratissimum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.931255
  • 134. Outgoing r'ship FOUND_IN to/from Ocimum Tenuiflorum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.931255
  • 135. Outgoing r'ship FOUND_IN to/from Oldenlandia Diffusa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698580
  • 136. Outgoing r'ship FOUND_IN to/from Paederia Foetida (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090106
  • 137. Outgoing r'ship FOUND_IN to/from Paederia Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 138. Outgoing r'ship FOUND_IN to/from Paeonia Veitchii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 139. Outgoing r'ship FOUND_IN to/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 140. Outgoing r'ship FOUND_IN to/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 141. Outgoing r'ship FOUND_IN to/from Pelargonium Reniforme (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199805/06)13:3<209::aid-ffj731>3.0.co;2-u
  • 142. Outgoing r'ship FOUND_IN to/from Peltodon Longipes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 143. Outgoing r'ship FOUND_IN to/from Persea Americana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699135
  • 144. Outgoing r'ship FOUND_IN to/from Persicaria Bistorta (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662600
  • 145. Outgoing r'ship FOUND_IN to/from Phragmites Australis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 146. Outgoing r'ship FOUND_IN to/from Piper Attenuatum (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199909/10)14:5<279::aid-ffj821>3.0.co;2-0
  • 147. Outgoing r'ship FOUND_IN to/from Piper Cubeba (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199909/10)14:5<279::aid-ffj821>3.0.co;2-0
  • 148. Outgoing r'ship FOUND_IN to/from Piper Nigrum (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199909/10)14:5<279::aid-ffj821>3.0.co;2-0
  • 149. Outgoing r'ship FOUND_IN to/from Pistacia Lentiscus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698157
  • 150. Outgoing r'ship FOUND_IN to/from Podocarpus Elongata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 151. Outgoing r'ship FOUND_IN to/from Polygala Senega (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100408
  • 152. Outgoing r'ship FOUND_IN to/from Prunus Mahaleb (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1596
  • 153. Outgoing r'ship FOUND_IN to/from Prunus Mume (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 154. Outgoing r'ship FOUND_IN to/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 155. Outgoing r'ship FOUND_IN to/from Punica Granatum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2035
  • 156. Outgoing r'ship FOUND_IN to/from Rheum Palmatum (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199601)11:1<57::aid-ffj549>3.0.co;2-k
  • 157. Outgoing r'ship FOUND_IN to/from Rhus Coriaria (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730080408
  • 158. Outgoing r'ship FOUND_IN to/from Rosa Centifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2004.10643360
  • 159. Outgoing r'ship FOUND_IN to/from Rosa Gallica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643794
  • 160. Outgoing r'ship FOUND_IN to/from Ruta Chalepensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700019
  • 161. Outgoing r'ship FOUND_IN to/from Saccharum Bengalense (Plant) Rel Props:Reference:ISBN:9788172362140
  • 162. Outgoing r'ship FOUND_IN to/from Sagittaria Sagittifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 163. Outgoing r'ship FOUND_IN to/from Salvadora Persica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 164. Outgoing r'ship FOUND_IN to/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 165. Outgoing r'ship FOUND_IN to/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 166. Outgoing r'ship FOUND_IN to/from Scorzonera Hispanica (Plant) Rel Props:Reference:ISBN:9788172363093
  • 167. Outgoing r'ship FOUND_IN to/from Seriphidium Brevifolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698005
  • 168. Outgoing r'ship FOUND_IN to/from Shorea Robusta (Plant) Rel Props:Reference:ISBN:9788172363178
  • 169. Outgoing r'ship FOUND_IN to/from Sinapis Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 170. Outgoing r'ship FOUND_IN to/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698127
  • 171. Outgoing r'ship FOUND_IN to/from Syzygium Aromaticum (Plant) Rel Props:Reference:ISBN:9788172361150
  • 172. Outgoing r'ship FOUND_IN to/from Syzygium Malaccense (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1269
  • 173. Outgoing r'ship FOUND_IN to/from Tamarindus Indica (Plant) Rel Props:Reference:ISBN:9788172363093
  • 174. Outgoing r'ship FOUND_IN to/from Taraxacum Mongolicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 175. Outgoing r'ship FOUND_IN to/from Terminalia Chebula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 176. Outgoing r'ship FOUND_IN to/from Thymus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643539
  • 177. Outgoing r'ship FOUND_IN to/from Trichosanthes Kirilowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 178. Outgoing r'ship FOUND_IN to/from Trifolium Pratense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 179. Outgoing r'ship FOUND_IN to/from Triticum Aestivum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699245
  • 180. Outgoing r'ship FOUND_IN to/from Ulva Pertusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 181. Outgoing r'ship FOUND_IN to/from Viscum Album (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701029
  • 182. Outgoing r'ship FOUND_IN to/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 183. Outgoing r'ship FOUND_IN to/from Ziziphus Jujuba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700625