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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL389022
CHEMBL389022
Compound Name BETA-HEXACHLOROCYCLOHEXANE
ChEMBL Synonyms 1,2,3,4,5,6-Hexachlorocyclohexane | (1R,2R,3R,4R,5R,6R)-1,2,3,4,5,6-Hexachlorocyclohexane
Max Phase 0
Trade Names
Molecular Formula C6H6Cl6

Additional synonyms for CHEMBL389022 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl
Standard InChI InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-, ...
Download InChI
Standard InChI Key JLYXXMFPNIAWKQ-CDRYSYESSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL389022

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
290.8 287.8601 4.16 0 0 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.82 3.82 0 12 0.59

Structural Alerts

There are 7 structural alerts for CHEMBL389022. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JLYXXMFPNIAWKQ-CDRYSYESSA-N
PubChem SID: 144209488 SID: 144210941 SID: 26754475
Wikipedia Beta-Hexachlorocyclohexane

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL389022



Brenda 24212
ChEBI 28428
EPA CompTox Dashboard DTXSID7020685
FDA SRS YM80ODM9PD
Human Metabolome Database HMDB0059785
IBM Patent System 76C40C71D3E8557420E7BC11CFA00D21
KEGG Ligand C06988
Nikkaji J5.146B
PubChem: Thomson Pharma 14998058
SureChEMBL SCHEMBL25896
ZINC ZINC000100076868

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