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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL44228
CHEMBL44228
Compound Name 1,3,5-TRICHLOROBENZENE
ChEMBL Synonyms 1,3,5-Trichlorobenzene | 1,3,5-Trichloro-Benzene
Max Phase 0
Trade Names
Molecular Formula C6H3Cl3

Additional synonyms for CHEMBL44228 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Clc1cc(Cl)cc(Cl)c1
Standard InChI InChI=1S/C6H3Cl3/c7-4-1-5(8)3-6(9)2-4/h1-3H
Standard InChI Key XKEFYDZQGKAQCN-UHFFFAOYSA-N

Structural Alerts

There are no structural alerts for CHEMBL44228

Alternate Forms of Compound in ChEMBL


CHEMBL44228

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
181.5 179.93 3.82 0 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
- - 4.17 4.17 1 9 0.57

Compound Cross References

ChemSpider ChemSpider:XKEFYDZQGKAQCN-UHFFFAOYSA-N
PubChem SID: 144207477 SID: 17389471
Wikipedia 1,3,5-Trichlorobenzene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL44228



ACToR 63697-19-8 108-70-3 12002-48-1
ChEBI 49916
DrugBank DB03836
eMolecules 501321
FDA SRS 2HS4M0BX3C
IBM Patent System F592E6AF0B4C617AD7AF374614811B64
MolPort MolPort-001-770-945
Nikkaji J2.427I
NMRShiftDB 20096429
PDBe TCZ
PubChem 7950
PubChem: Thomson Pharma 15195192
SureChEMBL SCHEMBL429512
ZINC ZINC00391973

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