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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL47047
CHEMBL47047
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C7H7NO2

Additional synonyms for CHEMBL47047 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccccc1[N+](=O)[O-]
Standard InChI InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3
Standard InChI Key PLAZTCDQAHEYBI-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL47047

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
137.1 137.0477 2.21 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
- - 2.39 2.39 1 10 0.44

Structural Alerts

There are 4 structural alerts for CHEMBL47047. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PLAZTCDQAHEYBI-UHFFFAOYSA-N
PubChem SID: 144209591 SID: 144210352 SID: 17388819 SID: 49816812
Wikipedia Mononitrotoluene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL47047



ACToR 88-72-2 57158-05-1
BindingDB 91068
ChEBI 33098
eMolecules 508059
EPA CompTox Dashboard DTXSID4025791
FDA SRS 6Q9N88YIAY
IBM Patent System C539E4B6913A9AF8D15DC719271A65A1 6066F5177E908AA54D1E57E02EB1B660
KEGG Ligand C19597
Mcule MCULE-5319832795
MolPort MolPort-001-783-153
NMRShiftDB 10019745
PubChem 6944
PubChem: Thomson Pharma 14793799
SureChEMBL SCHEMBL26788
ZINC ZINC000001700065

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