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ChEMBL Statistics
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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

Clinical Trials for Compound

Number of clinical trials registered at clinicaltrials.gov

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 #Ro5 Violations #Rotatable Bonds Ro3 Med Chem Friendly Molecular Species
107.1 107.0371 2.08 0 1 Yes Yes -


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

Compound Cross References

ChemSpider ChemSpider:NLRKCXQQSUWLCH-UHFFFAOYSA-N
Wikipedia Nitrosobenzene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL98797



PDBe NBE
KEGG Ligand C06876
ChEBI 27986
ZINC ZINC04097291
eMolecules 529471
IBM Patent System A6F2D6CF75CC3FFF5653B8C8FC7A33AE 05B2B032734DA42ADC6E5FDD48ED38CF
Patent US5994584 US5358976 US5093203 EP0358079A2 EP0428342B1 US4314089 US4057819 US4619861 EP1002812A1 US6132870 US4129740 EP0895983A1 US4242523 EP0550024B1 US4363333 US4317947 US5354544 US5017458 US5470545 US4030913 US4249025 US4133726 WO1988005653A1 EP0941985A1 EP0324395B1 EP1047701A1 US6004425 US5206147 EP0327263B1 US4328304 US4758312 EP0550024A1 US4316031 US4001035 US4105838 WO1997046544A1 EP0342842A1 US4178315 US4370404 EP0009267A1 US5932768 US5290949 EP0320238A1 WO1990013336A1 US5334508 EP0827522A1 US3933848 US4407739 US6110236 US4027087 US5037582 EP0059317A1
FDA SRS ZI9W9E8G2Z
PubChem: Thomson Pharma 14818123
PubChem 11473

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