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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL238132
CHEMBL238132
Compound Name 3-NITROBENZALDEHYDE
ChEMBL Synonyms 3-Nitrobenzaldehyde
Max Phase 0
Trade Names
Molecular Formula C7H5NO3

Additional synonyms for CHEMBL238132 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [O-][N+](=O)c1cccc(C=O)c1
Standard InChI InChI=1S/C7H5NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H
Standard InChI Key ZETIVVHRRQLWFW-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL238132

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
151.1 151.0269 1.48 2 62.89 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.56 1.56 1 11 0.37

Structural Alerts

There are 10 structural alerts for CHEMBL238132. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZETIVVHRRQLWFW-UHFFFAOYSA-N
PubChem SID: 144210153
Wikipedia 3-Nitrobenzaldehyde

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL238132



ACToR 99-61-6
Brenda 4299 2537
eMolecules 529722
EPA CompTox Dashboard DTXSID8049383
FDA SRS G4O92KO71Z
IBM Patent System 030F273E012942171018C9292B80FF32 5CB841BB2E44AAEFD8F6A8632B0C6991
Mcule MCULE-5361630624
MolPort MolPort-000-871-208
NMRShiftDB 20032282
PubChem 7449
PubChem: Thomson Pharma 14818311
SureChEMBL SCHEMBL54487
ZINC ZINC000000163576

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