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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL468167
CHEMBL468167
Compound Name CHLOROTHALONIL
ChEMBL Synonyms 2,4,5,6-Tetrachloroisophthalonitrile | Chlorothalonil
Max Phase 0
Trade Names
Molecular Formula C8Cl4N2

Additional synonyms for CHEMBL468167 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Clc1c(Cl)c(C#N)c(Cl)c(C#N)c1Cl
Standard InChI InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14
Standard InChI Key CRQQGFGUEAVUIL-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL468167

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
265.9 263.8816 4.25 0 47.58 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.04 3.04 1 14 0.52

Structural Alerts

There are 5 structural alerts for CHEMBL468167. To view alerts please click here.

Compound Cross References

FRAC M - MULTI-SITE CONTACT ACTIVITY
M1 - MULTI-SITE CONTACT ACTIVITY
M1M5 - CHLORONITRILES (PHTHALONITRILES)
M1M5A - CHLORONITRILES (PHTHALONITRILES)
M1M5A1 - CHLOROTHALONIL
ChemSpider ChemSpider:CRQQGFGUEAVUIL-UHFFFAOYSA-N
PubChem SID: 124891760 SID: 144208885 SID: 144211179 SID: 26747800 SID: 26753707
Wikipedia Chlorothalonil

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL468167



ACToR 101963-73-9 1897-45-6
Brenda 42259
ChEBI 3639
eMolecules 501760
EPA CompTox Dashboard DTXSID0020319
FDA SRS J718M71A7A
IBM Patent System 6FBEF935574E8A87953D9F0EF09AA519
KEGG Ligand C11037
MolPort MolPort-003-931-110
Nikkaji J2.133D
NMRShiftDB 10023473
PubChem 15910
PubChem: Thomson Pharma 15368070
SureChEMBL SCHEMBL21254
ZINC ZINC000000900730

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