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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL296348
CHEMBL296348
Compound Name
ChEMBL Synonyms 1,2,4-Trichloro-Benzene | 1,2,4-Trichlorobenzene
Max Phase 0
Trade Names
Molecular Formula C6H3Cl3

Additional synonyms for CHEMBL296348 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Clc1ccc(Cl)c(Cl)c1
Standard InChI InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H
Standard InChI Key PBKONEOXTCPAFI-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL296348

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
- - 4.1 4.1 1 9 0.54

Structural Alerts

There are 1 structural alerts for CHEMBL296348. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PBKONEOXTCPAFI-UHFFFAOYSA-N
PubChem SID: 144208509 SID: 144210880 SID: 17389586 SID: 26752813

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL296348



ACToR 63697-18-7 120-82-1
ChEBI 28222
ChemicalBook CB8852926
eMolecules 480643
EPA CompTox Dashboard DTXSID0021965
FDA SRS 05IQ959M1N
IBM Patent System 13F3F6BC5006DA38A1DAD465C4895ED1
KEGG Ligand C06594
Mcule MCULE-2714956388
MolPort MolPort-001-760-710
Nikkaji J2.482A
NMRShiftDB 10021256
PubChem 13
PubChem: Thomson Pharma 14916363
Rhea 28222
SureChEMBL SCHEMBL22730
ZINC ZINC000000388208

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