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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL274839
CHEMBL274839
Compound Name
ChEMBL Synonyms 3-Nitrobenzoic Acid | 3-Nitro-Benzoic Acid
Max Phase 0
Trade Names
Molecular Formula C7H5NO4

Additional synonyms for CHEMBL274839 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)c1cccc(c1)[N+](=O)[O-]
Standard InChI InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10 ...
Download InChI
Standard InChI Key AFPHTEQTJZKQAQ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL274839

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
3.48 - 1.68 -1.41 1 12 0.53

Structural Alerts

There are 4 structural alerts for CHEMBL274839. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AFPHTEQTJZKQAQ-UHFFFAOYSA-N
PubChem SID: 144208436 SID: 144213567 SID: 17388900 SID: 26753038
Wikipedia 3-Nitrobenzoic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL274839



ACToR 121-92-6
BindingDB 50405311
Brenda 137256 43345
ChemicalBook CB1709821
eMolecules 486436
EPA CompTox Dashboard DTXSID0025737
FDA SRS H318ZW7612
IBM Patent System DFC6824915CB460999C0E0EAB7C0CB5A 26E22CEFC27A1308250FCB6798012E81
Mcule MCULE-6150173112
MolPort MolPort-001-641-040
NMRShiftDB 12059
PubChem 8497
PubChem: Thomson Pharma 14843132
SureChEMBL SCHEMBL132618
ZINC ZINC000000156875

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