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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL336467
CHEMBL336467
Compound Name FUROXAN
ChEMBL Synonyms Furoxan
Max Phase 0
Trade Names
Molecular Formula C9H5N3O2

Additional synonyms for CHEMBL336467 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [O-][n+]1onc(c2ccccc2)c1C#N
Standard InChI InChI=1S/C9H5N3O2/c10-6-8-9(11-14-12(8)13)7-4-2-1-3-5-7/h1-5 ...
Download InChI
Standard InChI Key PMYJGTWUVVVOFO-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL336467

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
187.2 187.0382 -0.8 1 75.28 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 5 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.28 2.28 2 14 0.55

Structural Alerts

There are 1 structural alerts for CHEMBL336467. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PMYJGTWUVVVOFO-UHFFFAOYSA-N
PubChem SID: 104223783 SID: 11111612 SID: 124881062 SID: 26753622 SID: 50106792 SID: 50106793 SID: 50106794 SID: 50106795 SID: 85231179

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL336467



BindingDB 50038412
Brenda 18604
eMolecules 593273
IBM Patent System 631A54006A404EB41B0481F14F20842F
Nikkaji J627.883C
NMRShiftDB 20052611
PubChem 1756
PubChem: Thomson Pharma 15462812
SureChEMBL SCHEMBL320190
ZINC ZINC000002562608

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