ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

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

Sources

  • PubChem BioAssays
  • Scientific Literature

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

Structural Alerts

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

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
Brenda 69543 152549 19771 68777 196614 62659
ChEBI 412516
DrugBank DB12298
eMolecules 520874
EPA CompTox Dashboard DTXSID3030428
FDA SRS 70ETD81LF0
Human Metabolome Database HMDB0034355
IBM Patent System 53066E45F37A0B0BBDB2E02F2EFE5868
KEGG Ligand C11101
Mcule MCULE-9029574240
MolPort MolPort-001-770-174
Nikkaji J4.850J
NMRShiftDB 20111974
PDBe FUX
PubChem 237332
PubChem: Thomson Pharma 15218930
Rhea 412516
SureChEMBL SCHEMBL19176
ZINC ZINC000000900788

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