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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL15750
CHEMBL15750
Compound Name NITROBENZENE
ChEMBL Synonyms Nitrobenzene | Nitro-Benzene | 1-Nitrobenzene
Max Phase 0
Trade Names
Molecular Formula C6H5NO2

Additional synonyms for CHEMBL15750 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [O-][N+](=O)c1ccccc1
Standard InChI InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H
Standard InChI Key LQNUZADURLCDLV-UHFFFAOYSA-N

Sources

  • DrugMatrix
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL15750

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
123.1 123.032 1.72 1 45.82 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.92 1.92 1 9 0.42

Structural Alerts

There are 4 structural alerts for CHEMBL15750. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LQNUZADURLCDLV-UHFFFAOYSA-N
PubChem SID: 144204678 SID: 144208948 SID: 144210826 SID: 17389793 SID: 26752996
Wikipedia Nitrobenzene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL15750



ACToR 26969-40-4 98-95-3
BindingDB 50352162
Brenda 21873
ChEBI 27798
eMolecules 476135
EPA CompTox Dashboard DTXSID3020964
FDA SRS E57JCN6SSY
Human Metabolome Database HMDB0041950
IBM Patent System 0B90436CF458ECC5BBD25A4BC5AC42BD
KEGG Ligand C06813
Mcule MCULE-5706199116
MolPort MolPort-000-872-073
NMRShiftDB 10005679
PDBe NBZ
PubChem 7416
PubChem: Thomson Pharma 14818170
SureChEMBL SCHEMBL20411
ZINC ZINC000000896426

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