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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL185885
CHEMBL185885
Compound Name 5-HYDROXYMETHYL-FURFURAL
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H6O3

Additional synonyms for CHEMBL185885 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCc1oc(C=O)cc1
Standard InChI InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2
Standard InChI Key NOEGNKMFWQHSLB-UHFFFAOYSA-N

Structural Alerts

There are 6 structural alerts for CHEMBL185885. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL185885

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
126.1 126.0317 0.46 2 50.44 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.82 - -.78 -.78 1 9 0.59

Compound Cross References

ChemSpider ChemSpider:NOEGNKMFWQHSLB-UHFFFAOYSA-N
PubChem SID: 144209090 SID: 144213856 SID: 17389229
Wikipedia Hydroxymethylfurfural

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL185885



ACToR 67-47-0
ChEBI 412516
eMolecules 520874
FDA SRS 70ETD81LF0
Human Metabolome Database HMDB34355
IBM Patent System 53066E45F37A0B0BBDB2E02F2EFE5868
IBM Patents EP0561928A1 US4339387 US4977283 EP0797686B1 US5006551 US4342831 US5608105 US4590283 EP0561928B1 US5888306 EP0293651B1 WO1992010486A1 US2929823 EP0230250B1 US4842689 WO1996017837A1 EP0674233B1 EP0326826B1 US5344974 US4439568 US4251668 US5958119 US5928765 EP0326826A1 EP0346559B1 EP0230250A2 EP0356703A2 US4089871 US4740605 WO1999067409A1 US4474636 US4400468 US2995582 EP0173401A1 EP0346559A2 US4701335 EP0796254A1 EP0356703B1 EP0796255A1 EP0584585A1 EP0873294A1 US4956458 EP0674233A3 US4751034
KEGG Ligand C11101
Mcule MCULE-9029574240
MolPort MolPort-001-770-174
Nikkaji J4.850J
NMRShiftDB 20111974
PDBe FUX
PubChem 237332
PubChem: Thomson Pharma 15218930
SureChEMBL SCHEMBL19176
ZINC ZINC00900788

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