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ChEMBL Statistics
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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

Structural Alerts

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

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

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
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 ZINC00900779

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