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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL194458
CHEMBL194458
Compound Name 2,4,5-TRICHLOROPHENOXYACETIC ACID
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C8H5Cl3O3

Additional synonyms for CHEMBL194458 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)COc1cc(Cl)c(Cl)cc1Cl
Standard InChI InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H ...
Download InChI
Standard InChI Key SMYMJHWAQXWPDB-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database

Alternate Forms of Compound in ChEMBL


CHEMBL194458

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
255.5 253.9304 3.29 3 46.53 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.88 - 3.1 -.58 1 14 0.84

Structural Alerts

There are 1 structural alerts for CHEMBL194458. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SMYMJHWAQXWPDB-UHFFFAOYSA-N
PubChem SID: 144208803 SID: 144213199 SID: 26747737 SID: 26753700
Wikipedia 2,4,5-Trichlorophenoxyacetic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL194458



ACToR 37785-57-2 93-76-5
BindingDB 50410519
Brenda 109416 118746
ChEBI 27903
eMolecules 510225
EPA CompTox Dashboard DTXSID5021388
FDA SRS 9Q963S4YMX
IBM Patent System 735F3E34789F990C9DC314AF9E4EC4C1
KEGG Ligand C07100
LINCS LSM-24946
Mcule MCULE-5451577697
MolPort MolPort-001-790-953
Nikkaji J3.941A
NMRShiftDB 20041096
PubChem 1480
PubChem: Thomson Pharma 15070051
SureChEMBL SCHEMBL117704
ZINC ZINC000000056520

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