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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL101263
CHEMBL101263
Compound Name 4-NITROBENZOIC ACID
ChEMBL Synonyms 4-Nitrobenzoic Acid | 4-Nitro-Benzoic Acid | Sodium 4-Nitrobenzoate
Max Phase 0
Trade Names
Molecular Formula C7H5NO4

Additional synonyms for CHEMBL101263 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)c1ccc(cc1)[N+](=O)[O-]
Standard InChI InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10 ...
Download InChI
Standard InChI Key OTLNPYWUJOZPPA-UHFFFAOYSA-N

Sources

  • DrugMatrix
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL101263

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
167.1 167.0219 1.29 2 80.44 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.42 - 1.79 -1.3 1 12 0.53

Structural Alerts

There are 4 structural alerts for CHEMBL101263. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OTLNPYWUJOZPPA-UHFFFAOYSA-N
PubChem SID: 144208456 SID: 144210451 SID: 17389791 SID: 26753070 SID: 85147167
Wikipedia 4-Nitrobenzoic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL101263



ACToR 62-23-7
BindingDB 50405310
Brenda 3788 9239 7410 137306
ChEBI 262350
ChemicalBook CB4252540
eMolecules 510910
EPA CompTox Dashboard DTXSID3020966
FDA SRS G83NWR61OW
IBM Patent System 1746F1B9EAC97573C9EC30EBE9939CD5
KEGG Ligand C18625
Mcule MCULE-9990648682
MolPort MolPort-001-779-751
NMRShiftDB 20032287
PDBe 4NB
PubChem 6108
PubChem: Thomson Pharma 15219454
SureChEMBL SCHEMBL43476
ZINC ZINC000001688307

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