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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL31344
CHEMBL31344
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H9Cl2NO4

Additional synonyms for CHEMBL31344 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CCc1c([nH]c2cc(Cl)cc(Cl)c12)C(=O)O
Standard InChI InChI=1S/C12H9Cl2NO4/c13-5-3-7(14)10-6(1-2-9(16)17)11(12(18) ...
Download InChI
Standard InChI Key KNBSYZNKEAWABY-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL31344

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
302.1 300.9909 3.49 4 90.39 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.04 - 2.18 -2.53 2 19 0.81

Structural Alerts

There are 1 structural alerts for CHEMBL31344. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KNBSYZNKEAWABY-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL31344



BindingDB 50004952
Brenda 66132
DrugBank DB04175
eMolecules 1934122
IBM Patent System DB7781EEA4BA7BC067FB94FBDA70F37D
LINCS LSM-3330
Mcule MCULE-9198907003
MolPort MolPort-002-922-641
Nikkaji J351.716K
PDBe CLI
PubChem 446916
PubChem: Thomson Pharma 14849614
SureChEMBL SCHEMBL8463078
ZINC ZINC000000004763

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