ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

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

Sources

  • Scientific Literature

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

Structural Alerts

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

Compound Cross References

ChemSpider ChemSpider:NLRKCXQQSUWLCH-UHFFFAOYSA-N
Wikipedia Nitrosobenzene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL98797



ACToR 586-96-9
BindingDB 50065935
Brenda 18668 37773
ChEBI 27986
eMolecules 529471
EPA CompTox Dashboard DTXSID7060417
FDA SRS ZI9W9E8G2Z
IBM Patent System A6F2D6CF75CC3FFF5653B8C8FC7A33AE
KEGG Ligand C06876
Metabolights MTBLC27986
MolPort MolPort-001-780-259
Nikkaji J71.610C
NMRShiftDB 30000583
PDBe NBE
PubChem 11473
PubChem: Thomson Pharma 14818123
Rhea 27986
SureChEMBL SCHEMBL103117
ZINC ZINC000004097291

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