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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL98797
CHEMBL98797
Compound Name NITROSOBENZENE
ChEMBL Synonyms Nitroso-Benzene
Max Phase 0
Trade Names
Molecular Formula C6H5NO

Additional synonyms for CHEMBL98797 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=Nc1ccccc1
Standard InChI InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H
Standard InChI Key NLRKCXQQSUWLCH-UHFFFAOYSA-N

Structural Alerts

There are 5 structural alerts for CHEMBL98797. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL98797

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
107.1 107.0371 2.08 1 29.43 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.01 2.01 1 8 0.51

Compound Cross References

ChemSpider ChemSpider:NLRKCXQQSUWLCH-UHFFFAOYSA-N
Wikipedia Nitrosobenzene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL98797



ACToR 586-96-9
BindinDB 50065935
ChEBI 27986
eMolecules 529471
FDA SRS ZI9W9E8G2Z
IBM Patent System A6F2D6CF75CC3FFF5653B8C8FC7A33AE
IBM Patents EP1679340A1 WO1998013392A1 US5093203 US20060057449 US4158571 US6841559 US20050209260 EP1449856A1 US6362364 US6222041 US4156015 WO2009118255A1 US4242518 US6140499 WO2010008514A1 WO1998010289A1 US20060293525 US5633405 US4328304 WO1999021893A2 US7582352 EP0296686B1 EP1646674B1 US7816483 EP2046721A1 US5919349 US7084302 US6034237 US5466491 EP1165682B1 US7749530 US6143827 US20100105810 US4217362 US4180634 EP2196851A1 US20050053820 EP0634453A2 EP0009267A1 EP1598373A1 WO2003016384A2 US7049356 US20060074257 US7538073 WO2008123389A1 US4044151 EP0354441A2 US6492515 US4157398 EP0590709B1 US20050038300 US6166256 US7358214 EP1908795A1 EP1519981B1 EP0981520A1 US20040234945 US4336085 US4317947 EP1917424A1 US20030162800 US20040067595 US5354544 WO1999050253A1 US7837763 US7692005 US20040104108 US20070227675 US20070029529 US20080280715 US20060025560 US7776857 EP1294675B1 US20060199972 US7847108 US7041739 US20020095055 US20070231744 WO2003010149A1 US20070015938 US5602284 EP1065241A2 US7214827 EP0476011A1 US5138003 US4370404 WO2008115153A1 WO2003070776A1 US20090249645 US20090214920 EP1343839A2 US20090030165 US5108890 WO1990013336A1 WO2002016934A1 WO2001036426A1 US20020040138 US7479524 EP0748842B1 US4025584
KEGG Ligand C06876
Nikkaji J71.610C
NMRShiftDB 30000583
PDBe NBE
PubChem 11473
PubChem: Thomson Pharma 14818123
SureChEMBL SCHEMBL103117
ZINC ZINC04097291

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