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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL449129
CHEMBL449129
Compound Name
ChEMBL Synonyms 3,5-Dichlorosalicylic Acid
Max Phase 0
Trade Names
Molecular Formula C7H4Cl2O3

Additional synonyms for CHEMBL449129 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)c1cc(Cl)cc(Cl)c1O
Standard InChI InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H ...
Download InChI
Standard InChI Key CNJGWCQEGROXEE-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL449129

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
207 205.9537 2.4 1 57.53 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.99 - 4.18 1.03 1 12 0.74

Structural Alerts

There are no structural alerts for CHEMBL449129

Compound Cross References

ChemSpider ChemSpider:CNJGWCQEGROXEE-UHFFFAOYSA-N
PubChem SID: 144212013

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL449129



ACToR 320-72-9
BindingDB 26269
Brenda 3266
ChemicalBook CB9416998
eMolecules 492311
EPA CompTox Dashboard DTXSID3044914
FDA SRS O6PXR32G3V
IBM Patent System C57A54F420A66FA40A595AE24080FD12
Mcule MCULE-1478619114
MolPort MolPort-001-009-212
Nikkaji J54.309H
NMRShiftDB 20040701
PDBe C2U
PubChem 9445
PubChem: Thomson Pharma 14822391
SureChEMBL SCHEMBL184603
ZINC ZINC000000409156

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