ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL167423
CHEMBL167423
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H3FN2O4

Additional synonyms for CHEMBL167423 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [O-][N+](=O)c1ccc(F)c(c1)[N+](=O)[O-]
Standard InChI InChI=1S/C6H3FN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H
Standard InChI Key LOTKRQAVGJMPNV-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL167423

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
186.1 186.0077 1.82 2 91.63 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 6 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.36 1.36 1 13 0.52

Structural Alerts

There are 7 structural alerts for CHEMBL167423. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LOTKRQAVGJMPNV-UHFFFAOYSA-N
PubChem SID: 144204719 SID: 144207550 SID: 17389446
Wikipedia 1-Fluoro-2,4-dinitrobenzene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL167423



ACToR 70-34-8
Atlas dinitrofluorobenzene
Brenda 3050 29342 129725 7981
ChEBI 53049
eMolecules 506723
EPA CompTox Dashboard DTXSID8025331
FDA SRS D241E059U6
IBM Patent System 3EB607798E4FB9A8B592D8751EA5E411
Mcule MCULE-5865335842
MolPort MolPort-000-154-980
NMRShiftDB 3703
PubChem 6264
PubChem: Thomson Pharma 15147419
SureChEMBL SCHEMBL35276
ZINC ZINC000001665741

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