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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL82846
CHEMBL82846
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H12Cl2N2

Additional synonyms for CHEMBL82846 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl
Standard InChI InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)1 ...
Download InChI
Standard InChI Key IBOFVQJTBBUKMU-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL82846

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
267.2 266.0378 3.64 2 52.04 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 2 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 3.33 3.49 3.49 2 17 0.82

Structural Alerts

There are 3 structural alerts for CHEMBL82846. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IBOFVQJTBBUKMU-UHFFFAOYSA-N
PubChem SID: 144207849 SID: 17389824 SID: 87334330
Wikipedia 4,4%27-Methylenebis(2-chloroaniline)

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL82846



ACToR 101-14-4
Brenda 53700
ChEBI 28124
eMolecules 478436
EPA CompTox Dashboard DTXSID5020865
FDA SRS 3L2W5VTT2A
IBM Patent System C402ADA28AB96B809DE127990C62A7A0
KEGG Ligand C10999
Mcule MCULE-3758655473
Metabolights MTBLC28124
MolPort MolPort-001-012-466
Nikkaji J3.595E
PubChem 7543
PubChem: Thomson Pharma 15392897
SureChEMBL SCHEMBL43509
ZINC ZINC000000056414

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