Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001109

Phytochemical name: Furfural

Synonymous chemical names:
furfural⁄, furfu ral, furfural, 2-furaldehyde, furfuraldehyde, 2-furancarboxaldehyde, 2-furfural, Furfural, furfural*, furan-2-carbaldehyde

External chemical identifiers:
CID:CID_7362, ChEMBL:CHEMBL189362, ChEBI:CHEBI:34768, ZINC:ZINC000003861345, FDASRS:DJ1HGI319P, SureChEMBL:SCHEMBL20439, MolPort-000-871-210

---

Chemical structure information

SMILES:
O=Cc1ccco1

InChI:
InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H

InChIKey:
HYBBIBNJHNGZAN-UHFFFAOYSA-N

DeepSMILES:
O=Ccccco5

Functional groups:
cC=O, coc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccoc1

Scaffold Graph/Node level:
C1CCOC1

Scaffold Graph level:
C1CCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Cyclic polyketides

NP Classifier Class: Furans

NP-Likeness score: -0.313

---

Chemical structure download