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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

Structural Alerts

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

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

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
eMolecules 500589
FDA SRS IJT74JI7FS
IBM Patent System D6D2F4ED1B5FA802043E82EBFDBDF282
IBM Patents US4780559 US5120875 EP0187023A2 EP0272728A2 EP0293999B1 US4760187 EP0647472B1 EP0057861A2 EP0293999A2 US4978769 EP0354444B1 US4421694 EP0479877B1 EP0635481B1 EP0354444A2 US5476976 EP0272728B1 US4990663 US4070401 US5689021 US4375550 US4230637 EP0250037A2 EP0635481A3 US4020107 EP0398542B1 EP0647472A1 US5808164 US5292957 EP0581148B1 EP0415158B1 US5618981 US4212824 US4264769 EP0250037B1
Mcule MCULE-8491722460
MolPort MolPort-001-757-418
NMRShiftDB 20097590
PubChem 7443
PubChem: Thomson Pharma 16106516
SureChEMBL SCHEMBL85918
ZINC ZINC00155631

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