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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

Structural Alerts

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

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

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
ChEBI 28124
eMolecules 478436
FDA SRS 3L2W5VTT2A
IBM Patent System C402ADA28AB96B809DE127990C62A7A0
IBM Patents US5830248 US20040186210 EP1072429A2 EP0536604A3 US20030232165 EP0763585A1 US20030108484 US4322523 US20100211024 US20060066001 WO2010027937A2 US20100060831 US20060166762 EP0572005B1 US5859182 US5294344 US20100160085 US4335029 EP0747410A1 US20040185215 EP2190897A1 EP1627003A1 US5728745 EP1379578A1 EP0976723A3 EP2024410A1 US7829631 WO2006049656A1 US20060199920 US20090011862 US5484853 US4096129 US4291146 US6486261 EP1634899A1 US6818705 EP0508951B1 EP0303069A2 WO2001097843A2 WO1989007116A1 US6729975 US4668459 US20050148183 US5965778 EP0082397A1 US20040244223 US20070015605 US20080166567 US20060073914 US20100222156 US5322917 US4720536 US5153235 US4048102 EP1535948B1 US4482690 US20040048978 US7005479 US4705833 US20040173267 US20080151373 EP0893459B1 EP0037112A1 US6897281 US4251649 US4758601 US20030087045 US6802598 EP0179344A2 US20060074154 US20100109188 US4542190 EP1448651B1 EP0900245B1 EP1937475A2 US7001252 EP0718666A1 US20090197984 US4371689 US20060075686 US20100190579 US7772315 US4798640 US7052413 EP1877797A2 EP1285936A2 US20080111960 US6433035 US7785471 EP0153579A2 WO1990011310A1 US7696296 US4089841 US7582691 EP1081162B1 US20090247697 US6582326 US6530849 US5539054 EP2009050A1
KEGG Ligand C10999
Mcule MCULE-3758655473
MolPort MolPort-001-012-466
Nikkaji J3.595E
PubChem 7543
PubChem: Thomson Pharma 15392897
SureChEMBL SCHEMBL43509
ZINC ZINC00056414

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