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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL389950
CHEMBL389950
Compound Name HEXACHLOROBUTADIENE
ChEMBL Synonyms Perchlorobuta-1,3-Diene | Hexachloro-1,3-Butadiene | Hexachlorobuta-1,3-Diene
Max Phase 0
Trade Names
Molecular Formula C4Cl6

Additional synonyms for CHEMBL389950 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES ClC(=C(Cl)C(=C(Cl)Cl)Cl)Cl
Standard InChI InChI=1S/C4Cl6/c5-1(3(7)8)2(6)4(9)10
Standard InChI Key RWNKSTSCBHKHTB-UHFFFAOYSA-N

Sources

  • DrugMatrix
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL389950

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
260.8 257.8131 3.63 1 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
- - 4.91 4.91 0 10 0.63

Structural Alerts

There are 5 structural alerts for CHEMBL389950. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RWNKSTSCBHKHTB-UHFFFAOYSA-N
PubChem SID: 144208923 SID: 144213053 SID: 17389861 SID: 26752968
Wikipedia Hexachlorobutadiene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL389950



ACToR 87-68-3
ChEBI 5691
eMolecules 478765
EPA CompTox Dashboard DTXSID7020683
FDA SRS CQ8AAO9MO1
IBM Patent System 09706795761480F1DC5C613A1622EC6C
KEGG Ligand C11091
Mcule MCULE-6627588056
MolPort MolPort-000-156-227
Nikkaji J3.541F
NMRShiftDB 20050178
PubChem 6901
PubChem: Thomson Pharma 14823757
SureChEMBL SCHEMBL80889
ZINC ZINC000000900779

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