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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
IBM Patents US7273953 US6001952 US20050261459 EP0732371A2 WO2001093362A1 EP0828780B1 EP0773237A1 US6133495 US5002585 WO2002049992A2 US5663022 US7393980 US4474976 EP0259984A1 EP2187755A1 EP1616863A1 WO1998042664A1 US7098273 US5023315 EP0344977B1 EP1433818A1 EP2265616A1 EP0373364A2 EP2190926A2 US5210291 US5126430 EP0739239A1 US4708858 EP0374462A2 US5770664 US5401878 US6127484 US6784331 US20040030051 US5270730 EP0732372A2 US5484696 US20030176729 EP1630201A1 EP0654353B1 USH2058 US4785057 US5342920 US7585888 US20030023003 US6130346 US5648432 EP1575898B1 US4686544 US4514558 US4110335 EP0421129A1 US20040220337 EP0823457A2 US7332623 US7534374 EP0344977A2 EP0878461A3 US7151138 EP1034903A1 US20050043505 EP1188733A1 EP1275630B1 US20060001700 US20080058534 US5945490 EP0815148B1 US20090041968 US6316536 EP1416015B1 WO1996019288A1 US4663431 EP0732368A2 EP0558997A1 WO2006036340A1 US7115704 EP0889065B1 US6680406 US5451994 US20090057624 EP0690824B1 US20050164874 WO1994027584A2 US5665208 EP0596037B1 US4032377 EP0496206B1 US5633406 EP0580165A1 US4446246 EP0643606B1 US20080182986 WO2005111094A1 US4794164 EP1473286A1 EP1328527A1 US5174893 EP0972776A1 US20090306309 US4577202
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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