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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL500871
CHEMBL500871
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H7Cl2NO2

Additional synonyms for CHEMBL500871 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc(cc1)N=C2C=C(Cl)C(=O)C(=C2)Cl
Standard InChI InChI=1S/C12H7Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9( ...
Download InChI
Standard InChI Key CCBICDLNWJRFPO-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL500871

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
268.1 266.9854 3.02 1 49.66 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.49 .34 2.41 2.41 1 17 0.8

Structural Alerts

There are 11 structural alerts for CHEMBL500871. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CCBICDLNWJRFPO-UHFFFAOYSA-N
Wikipedia Dichlorophenolindophenol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL500871



ACToR 620-45-1 956-48-9
Brenda 78734 2451 952 16803 4177 13723 148272 4003 153373
ChEBI 945
EPA CompTox Dashboard DTXSID7061352
FDA SRS C35QN2Z58B
IBM Patent System 35E09A98F64D974C749ECC42BAD7154B
KEGG Ligand C00102
Nikkaji J227.502C
PubChem: Thomson Pharma 14823979
SureChEMBL SCHEMBL107238
ZINC ZINC000004096213

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