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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL178018
CHEMBL178018
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C8H7ClO3

Additional synonyms for CHEMBL178018 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)COc1ccc(Cl)cc1
Standard InChI InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H ...
Download InChI
Standard InChI Key SODPIMGUZLOIPE-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL178018

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
186.6 186.0084 1.96 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
3.09 - 1.66 -1.99 1 12 0.79

Structural Alerts

There are no structural alerts for CHEMBL178018

Compound Cross References

ChemSpider ChemSpider:SODPIMGUZLOIPE-UHFFFAOYSA-N
PubChem SID: 144211061 SID: 26757671
Wikipedia 4-Chlorophenoxyacetic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL178018



ACToR 122-88-3
Brenda 94595
ChEBI 1808
eMolecules 440195
EPA CompTox Dashboard DTXSID9034282
FDA SRS 4EMM3U5P3K
IBM Patent System BDE4C9043F2D57DC03C8FA095308021A
KEGG Ligand C07088
Mcule MCULE-9539789488
MolPort MolPort-000-183-505
Nikkaji J2.495C
PubChem 26229
PubChem: Thomson Pharma 15195265
SureChEMBL SCHEMBL40485
ZINC ZINC000008403210

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