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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL13960
CHEMBL13960
Compound Name DICHLOROACETIC ACID
ChEMBL Synonyms Dichloroethanoic acid
Max Phase 0
Trade Names
Molecular Formula C2H2Cl2O2

Additional synonyms for CHEMBL13960 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)C(Cl)Cl
Standard InChI InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)
Standard InChI Key JXTHNDFMNIQAHM-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL13960

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
128.9 127.9432 0.99 1 37.29 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.37 - .67 -3.08 0 6 0.54

Structural Alerts

There are 9 structural alerts for CHEMBL13960. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JXTHNDFMNIQAHM-UHFFFAOYSA-N
PubChem SID: 144204684 SID: 144209561 SID: 144210737 SID: 17389935 SID: 26753010
Wikipedia Dichloroacetic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL13960



ACToR 79-43-6 42428-47-7
Atlas dichloroacetate
BindingDB 227588
Brenda 1160 16175
ChEBI 36386
DrugBank DB08809
DrugCentral 862
eMolecules 493602
EPA CompTox Dashboard DTXSID2020428
FDA SRS 9LSH52S3LQ
IBM Patent System F9B6A5987AFE6CDC61873D9EE9251617
KEGG Ligand C11149
LINCS LSM-5314
LipidMaps LMFA01090070
Mcule MCULE-1246638159
Metabolights MTBLC36386
MolPort MolPort-001-779-958
NIH Clinical Collection SAM001246870
Nikkaji J2.834G
NMRShiftDB 10016785
PDBe TF4
PubChem 6597
PubChem: Thomson Pharma 15297222
SureChEMBL SCHEMBL7777
ZINC ZINC000003830689

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