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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL127655
CHEMBL127655
Compound Name 4-NITROQUINOLINE-1-OXIDE
ChEMBL Synonyms 4-Nitroquinoline 1-Oxide | 4-Nitroquinoline N-Oxide
Max Phase 0
Trade Names
Molecular Formula C9H6N2O3

Additional synonyms for CHEMBL127655 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [O-][N+](=O)c1cc[n+]([O-])c2ccccc12
Standard InChI InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1- ...
Download InChI
Standard InChI Key YHQDZJICGQWFHK-UHFFFAOYSA-N

Structural Alerts

There are 6 structural alerts for CHEMBL127655. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL127655

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
190.2 190.0378 1.07 1 71.28 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
- - 1.14 1.14 2 14 0.29

Compound Cross References

ChemSpider ChemSpider:YHQDZJICGQWFHK-UHFFFAOYSA-N
Wikipedia 4-Nitroquinoline_1-oxide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL127655



ACToR 56-57-5 52002-25-2
ChEBI 16907
eMolecules 508511
FDA SRS X5081510EV
IBM Patent System 11959E626A4922123C0CD255D306F55F
IBM Patents EP0644899A1 EP0966960A1 US6207407 US5571691 US20050250183 EP0397474A2 US5100768 US6514715 US6410561 US5116752 EP2150615A1 US6274729 WO2004000011A2 EP2233479A1 WO1989010549A2 US20080187927 US20070248693 US5321014 US6340566 US6100054 US5756305 US6280963 EP1210450A1 US20060234254 US5821076 US20050005319 EP2185166A1 US6365355 WO2008139641A1 EP0348212A2 US6903094 US20030237104 US6465198 EP2130046A2 WO2008115556A2 US6200754 US6827953 US5849881 US20070204354 US5571896 US20070264659 US4699883 EP0106749A1 US20070166415 US5766939 EP0994183B1 US20070259368 US20070059388 US20050064546 US20100075334 WO2001073079A2 US5976828 US5635376 US6207821 EP0723597B1 US5681737 EP0274533B1 US20070059385 US20100240887 US6228614 US5869258 US20020119509 US20080289059 US20090134028 US20100068204 WO2009109029A1 EP0254076A1 US20060105061 EP1521520A2 WO2000053781A1 US20080242622 WO2007060508A1 US20020142363 US20060030565 EP0274533A1 WO1993022348A1 EP1086952A1 US20100136618 US6635447 EP0397474B1 US20100113436 US6461826 EP0994183A1 WO1995011592A1 US6531148 EP0644899B1 WO2009030008A1 US20030180391 EP1086952B1 US20060211009 US6183727 US20030027173 WO1999059641A1 US20030055087 US5888798 WO1995010629A1 WO2001012842A1
KEGG Ligand C03474
MolPort MolPort-001-763-953
PDBe YHX
PubChem 5955
PubChem: Thomson Pharma 15067199
SureChEMBL SCHEMBL105454
ZINC ZINC01529664

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