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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL551004
CHEMBL551004
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C11H7Cl2NO2

Additional synonyms for CHEMBL551004 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Clc1ccc(NC(=O)c2occc2)cc1Cl
Standard InChI InChI=1S/C11H7Cl2NO2/c12-8-4-3-7(6-9(8)13)14-11(15)10-2-1-5- ...
Download InChI
Standard InChI Key WQXSBOMBIFWLFW-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL551004

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
256.1 254.9854 3.84 2 42.24 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.35 - 2.63 2.63 2 16 0.89

Structural Alerts

There are no structural alerts for CHEMBL551004

Compound Cross References

ChemSpider ChemSpider:WQXSBOMBIFWLFW-UHFFFAOYSA-N
PubChem SID: 49644663 SID: 85240633

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL551004



ACToR 1982-60-1
BindingDB 50293723
eMolecules 1106155
EPA CompTox Dashboard DTXSID40308698
Mcule MCULE-7959561028
MolPort MolPort-001-019-899
Nikkaji J1.144.555A
PubChem 308065
PubChem: Thomson Pharma 15740774
SureChEMBL SCHEMBL11528802
ZINC ZINC000000102744

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