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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL189362
CHEMBL189362
Compound Name FURFURAL
ChEMBL Synonyms Furan-2-carbaldehyde
Max Phase 0
Trade Names
Molecular Formula C5H4O2

Additional synonyms for CHEMBL189362 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=Cc1occc1
Standard InChI InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H
Standard InChI Key HYBBIBNJHNGZAN-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL189362

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
96.1 96.0211 0.98 1 30.21 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 0 0 2 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - .71 .71 1 7 0.48

Structural Alerts

There are 6 structural alerts for CHEMBL189362. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HYBBIBNJHNGZAN-UHFFFAOYSA-N
PubChem SID: 144204665 SID: 144209389 SID: 144210490 SID: 17389873
Wikipedia Furfural

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL189362



ACToR 98-01-1
Brenda 6118 21604 11498 32223 5969 91034 106107 49066 123759 148305 140092 95728 20597
ChEBI 34768
eMolecules 486493
EPA CompTox Dashboard DTXSID1020647
FDA SRS DJ1HGI319P
Human Metabolome Database HMDB32914
IBM Patent System F0F3017567464D9DDD9028E411C42A77
KEGG Ligand C14279
Mcule MCULE-5757882837
Metabolights MTBLC34768
MolPort MolPort-000-871-210
Nikkaji J3.981K
NMRShiftDB 10008658
PDBe FU2
PubChem 7362
PubChem: Thomson Pharma 15140934
SureChEMBL SCHEMBL20439
ZINC ZINC000003861345

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/HYBBIBNJHNGZAN-UHFFFAOYSA-N spacer
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