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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL190982
CHEMBL190982
Compound Name 1,4-DICHLOROBENZENE
ChEMBL Synonyms Dichlorobenzene | 1,4-Dichlorobenzene | 1,4-Dichloro-Benzene | Para-Dichlorobenzene | P-Dichlorobenzene
Max Phase 0
Trade Names
Molecular Formula C6H4Cl2

Additional synonyms for CHEMBL190982 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Clc1ccc(Cl)cc1
Standard InChI InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H
Standard InChI Key OCJBOOLMMGQPQU-UHFFFAOYSA-N

Sources

  • DrugMatrix
  • Gene Expression Atlas Compounds
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL190982

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
147 145.969 3.16 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
- - 3.51 3.51 1 8 0.53

Structural Alerts

There are no structural alerts for CHEMBL190982

Compound Cross References

ChemSpider ChemSpider:OCJBOOLMMGQPQU-UHFFFAOYSA-N
PubChem SID: 144204845 SID: 144207597 SID: 144210338 SID: 26747751
Wikipedia 1,4-Dichlorobenzene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL190982



ACToR 73513-56-1 106-46-7
Atlas 1,4-Dichlorobenzene
BindingDB 50159263
Brenda 46924
ChEBI 28618
eMolecules 496440
EPA CompTox Dashboard DTXSID1020431
FDA SRS D149TYB5MK
Human Metabolome Database HMDB0041971
IBM Patent System A1539905C7CB4B21B65BC481D4365243
KEGG Ligand C07092
Mcule MCULE-2384194593
MolPort MolPort-001-770-272
Nikkaji J4.033I
NMRShiftDB 10015960
PubChem 4685
PubChem: Thomson Pharma 15219178
SureChEMBL SCHEMBL5191
ZINC ZINC000000388507

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