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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

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
ChEBI 412516
eMolecules 520874
EPA CompTox Dashboard DTXSID3030428
FDA SRS 70ETD81LF0
Human Metabolome Database HMDB34355
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
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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