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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

Structural Alerts

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

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

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
DSSTox DTXSID7059195
eMolecules 479520
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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