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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL194458
CHEMBL194458
Compound Name
ChEMBL Synonyms SID26747737 | SID26753700
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

Clinical Trials for Compound

Number of clinical trials registered at clinicaltrials.gov

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 #Ro5 Violations #Rotatable Bonds Ro3 Med Chem Friendly Molecular Species
255.5 253.9304 3.29 0 3 No Yes ACID


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

Compound Cross References

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

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL194458



KEGG Ligand C07100
ChEBI 27903
eMolecules 510225
IBM Patent System 735F3E34789F990C9DC314AF9E4EC4C1
Patent US5441743 EP0378985A1 US5527711 US4411685 US4267055 EP0360181A2 WO1996011283A1 US5232484 US4286020 WO1991009831A1 US5977025 EP0230902A1 US4971630 US4816403 US3940260 US5919846 US4776882 US4287038 EP0064478A1 EP0491733B1 US5266553 EP0025919A1 WO1999042428A1 EP0050670A1 US4346248 US4256481 US3971810 EP0116229A2 US5670454 EP1056703A1 US4058390 EP0452366A1 US4026917 US4637830 WO1997027473A1 US5409885 EP0736019A1 EP0716808A3 US6068976 US5656422 US5008200 US5677157 US4042499 US4345097 EP0293062B1 WO1991004332A1 US4353962 US4225693 US4470840 EP0449975B1 US4804629 WO1988000184A1
FDA SRS 9Q963S4YMX
SureChem SureCN117704
PubChem: Thomson Pharma 15070051
PubChem 1480
Mcule MCULE-5451577697
NMRShiftDB 20041096

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