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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 2.99 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
- - 3.5 3.5 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
ChemicalBook CB9329690
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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