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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL118713
CHEMBL118713
Compound Name
ChEMBL Synonyms 3,5-Dinitro-Benzoic Acid
Max Phase 0
Trade Names
Molecular Formula C7H4N2O6

Additional synonyms for CHEMBL118713 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
Standard InChI InChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1- ...
Download InChI
Standard InChI Key VYWYYJYRVSBHJQ-UHFFFAOYSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL118713

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
212.1 212.0069 1.25 3 128.93 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 8 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.77 - 1.71 -1.43 1 15 0.59

Structural Alerts

There are 7 structural alerts for CHEMBL118713. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VYWYYJYRVSBHJQ-UHFFFAOYSA-N
Wikipedia 3,5-Dinitrobenzoic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL118713



ACToR 99-34-3 64582-71-4
BindingDB 50405315
ChEBI 73914
eMolecules 479520
EPA CompTox Dashboard DTXSID7059195
FDA SRS 4V3F9Q018P
IBM Patent System 09B286B5A23A042DCAD58AF109C50A5F
Mcule MCULE-3763453759
MolPort MolPort-000-639-757
NMRShiftDB 12060
PubChem 7433
PubChem: Thomson Pharma 15018302
SureChEMBL SCHEMBL132541

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