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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL14053
CHEMBL14053
Compound Name TRICHLOROACETIC ACID
ChEMBL Synonyms TRICHLOROACETIC ACID | TCAA | Trichloroethanoic acid
Max Phase 4 (Approved)
Trade Names
Molecular Formula C2HCl3O2

Additional synonyms for CHEMBL14053 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)C(Cl)(Cl)Cl
Standard InChI InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)
Standard InChI Key YNJBWRMUSHSURL-UHFFFAOYSA-N

Sources

  • British National Formulary
  • DrugMatrix
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL14053

Molecule Features

CHEMBL14053 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Clinical Data

ClinicalTrials.gov TRICHLOROACETIC ACID
The Cochrane Collaboration TRICHLOROACETIC ACID

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL14053. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL239 Peroxisome proliferator-activated receptor alpha Homo sapiens 0.264

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL239 Peroxisome proliferator-activated receptor alpha Homo sapiens 0.277
CHEMBL3979 Peroxisome proliferator-activated receptor delta Homo sapiens 0.203

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
163.4 161.9042 1.47 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
.09 - 1.73 -2.02 0 7 0.6

Structural Alerts

There are 4 structural alerts for CHEMBL14053. To view alerts please click here.

Compound Cross References

HRAC N - INHIBITION OF LIPID SYNTHESIS - NOT ACCASE INHIBITION
N4 - CHLORO-CARBONIC-ACID
N41 - TCA
ChemSpider ChemSpider:YNJBWRMUSHSURL-UHFFFAOYSA-N
PubChem SID: 144208830 SID: 144210507 SID: 17388684 SID: 17389700 SID: 47193683
Wikipedia Trichloroacetic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL14053



ACToR 76-03-9
Brenda 11071 48176
ChEBI 30956
DrugCentral 3627
eMolecules 479127
EPA CompTox Dashboard DTXSID1021378
FDA SRS 5V2JDO056X
Human Metabolome Database HMDB0042048
IBM Patent System 98309B481CC53D5D46CDF817ADA24F98
KEGG Ligand C11150
Mcule MCULE-1368734775
Metabolights MTBLC30956
Nikkaji J2.400G
NMRShiftDB 10016786
PubChem 23223116 6421
PubChem: Thomson Pharma 15147047
SureChEMBL SCHEMBL3220
ZINC ZINC000003791092

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