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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL109095
CHEMBL109095
Compound Name TRICLOFENOL
ChEMBL Synonyms 2,4,5-Trichloro-Phenol
Max Phase 0
Trade Names
Molecular Formula C6H3Cl3O

Additional synonyms for CHEMBL109095 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1cc(Cl)c(Cl)cc1Cl
Standard InChI InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
Standard InChI Key LHJGJYXLEPZJPM-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL109095

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
197.5 195.9249 3.35 0 20.23 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 1 0 1 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.1 - 3.83 3.36 1 10 0.63

Structural Alerts

There are 1 structural alerts for CHEMBL109095. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LHJGJYXLEPZJPM-UHFFFAOYSA-N
PubChem SID: 144204651 SID: 144208743 SID: 144210506 SID: 17389401 SID: 26752934

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL109095



ACToR 77001-45-7 95-95-4
Brenda 8999
ChEBI 28520
eMolecules 483850
EPA CompTox Dashboard DTXSID4024359
FDA SRS 32526637PN
IBM Patent System E94B2A7557FE4E429203033D8D01EB27
KEGG Ligand C07101
Mcule MCULE-2465514202
MolPort MolPort-001-760-463
Nikkaji J3.574B
NMRShiftDB 10015996
PDBe TC7
PubChem 7271
PubChem: Thomson Pharma 14773044
SureChEMBL SCHEMBL1338
ZINC ZINC000000002215

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