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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL352799
CHEMBL352799
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H6N4O4

Additional synonyms for CHEMBL352799 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Standard InChI InChI=1S/C6H6N4O4/c7-8-5-2-1-4(9(11)12)3-6(5)10(13)14/h1-3,8 ...
Download InChI
Standard InChI Key HORQAOAYAYGIBM-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL352799

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
198.1 198.0389 0.89 3 129.69 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 8 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 2.22 1.47 1.47 1 14 0.42

Structural Alerts

There are 11 structural alerts for CHEMBL352799. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HORQAOAYAYGIBM-UHFFFAOYSA-N
Wikipedia 2,4-Dinitrophenylhydrazine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL352799



ACToR 119-26-6
Brenda 12298
ChEBI 66932
eMolecules 486113
EPA CompTox Dashboard DTXSID2059485
FDA SRS 1N39KD7QPJ
IBM Patent System 757E20982F25BE22367CEE05BC4D94C9
KEGG Ligand C11283
Mcule MCULE-4939610881
MolPort MolPort-001-766-023
NMRShiftDB 20146970
PubChem 3772977
PubChem: Thomson Pharma 15322399
SureChEMBL SCHEMBL16140
ZINC ZINC000003860431

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