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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL167468
CHEMBL167468
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H3Cl2NO2

Additional synonyms for CHEMBL167468 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [O-][N+](=O)c1ccc(Cl)c(Cl)c1
Standard InChI InChI=1S/C6H3Cl2NO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H
Standard InChI Key NTBYINQTYWZXLH-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL167468

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
192 190.9541 3.05 1 45.82 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.01 3.01 1 11 0.51

Structural Alerts

There are 4 structural alerts for CHEMBL167468. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NTBYINQTYWZXLH-UHFFFAOYSA-N
PubChem SID: 144208811 SID: 144210613 SID: 17389289
Wikipedia 1,2-Dichloro-4-nitrobenzene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL167468



ACToR 99-54-7
Brenda 91287 201015 5084
eMolecules 500589
EPA CompTox Dashboard DTXSID8024999
FDA SRS IJT74JI7FS
IBM Patent System D6D2F4ED1B5FA802043E82EBFDBDF282
Mcule MCULE-8491722460
MolPort MolPort-001-757-418
NMRShiftDB 20097590
PubChem 7443
PubChem: Thomson Pharma 16106516
SureChEMBL SCHEMBL85918
ZINC ZINC000000155631

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