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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2005426
CHEMBL2005426
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C7H3ClN2O5

Additional synonyms for CHEMBL2005426 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)Cl
Standard InChI InChI=1S/C7H3ClN2O5/c8-7(11)4-1-5(9(12)13)3-6(2-4)10(14)15/h ...
Download InChI
Standard InChI Key NNOHXABAQAGKRZ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL2005426

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
230.6 229.973 1.88 3 103.35 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 0 7 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.55 1.55 1 15 0.45

Structural Alerts

There are 14 structural alerts for CHEMBL2005426. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NNOHXABAQAGKRZ-UHFFFAOYSA-N
PubChem SID: 69313

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2005426



ACToR 99-33-2
ChemicalBook CB6287285
eMolecules 483827
EPA CompTox Dashboard DTXSID2059194
FDA SRS 5JFA2DVM4D
IBM Patent System BAA7BB38E5606C96EB5E027F3BF30F7C
Mcule MCULE-8466147452
MolPort MolPort-001-759-886
NMRShiftDB 20146984
PubChem 7432
PubChem: Thomson Pharma 15936749
SureChEMBL SCHEMBL54880
ZINC ZINC000001641093

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