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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-Trichloro-Benzene | 1,3,5-Trichlorobenzene
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

Sources

  • PubChem BioAssays
  • Scientific Literature

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 3.65 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

Structural Alerts

There are no structural alerts for CHEMBL44228

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 108-70-3 63697-19-8 12002-48-1
Brenda 48398
ChEBI 49916
DrugBank DB03836
eMolecules 501321
EPA CompTox Dashboard DTXSID8026195
FDA SRS 2HS4M0BX3C
IBM Patent System F592E6AF0B4C617AD7AF374614811B64
Mcule MCULE-9710772952
MolPort MolPort-001-770-945
Nikkaji J2.427I
NMRShiftDB 20096429
PDBe TCZ
PubChem 7950
PubChem: Thomson Pharma 15195192
SureChEMBL SCHEMBL429512
ZINC ZINC000000391973

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