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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 Chlorothalonil | 2,4,5,6-Tetrachloroisophthalonitrile
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

Structural Alerts

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

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

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
ChEBI 3639
eMolecules 501760
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 ZINC00900730

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