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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL476936
CHEMBL476936
Compound Name 3,6 DICHLOROMETHOXYBENZOIC ACID
ChEMBL Synonyms 3,6 Dichloromethoxybenzoic Acid | Dicamba
Max Phase 0
Trade Names
Molecular Formula C8H6Cl2O3

Additional synonyms for CHEMBL476936 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1c(Cl)ccc(Cl)c1C(=O)O
Standard InChI InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H ...
Download InChI
Standard InChI Key IWEDIXLBFLAXBO-UHFFFAOYSA-N

Sources

  • Gene Expression Atlas Compounds
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL476936

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
221 219.9694 2.7 2 46.53 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.4 - 2.57 -.58 1 13 0.83

Structural Alerts

There are no structural alerts for CHEMBL476936

Compound Cross References

HRAC O - ACTION LIKE INDOLE ACETIC ACID (SYNTHETIC AUXINS)
O2 - BENZOIC ACID
O22 - DICAMBA
ChemSpider ChemSpider:IWEDIXLBFLAXBO-UHFFFAOYSA-N
PubChem SID: 144208554 SID: 144210978 SID: 26747723 SID: 26753694
Wikipedia Dicamba

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL476936



ACToR 1918-00-9 62610-39-3
Atlas dicamba
Brenda 57083
ChEBI 81856
ChemicalBook CB5458633
eMolecules 509714
EPA CompTox Dashboard DTXSID4024018
FDA SRS SJG3M6RY6H
IBM Patent System 5178964E666DC1A24ADB3687FBB79B32
KEGG Ligand C18597
Mcule MCULE-7734465675
MolPort MolPort-000-872-583
Nikkaji J3.382K
NMRShiftDB 20206212
PDBe D3M
PubChem 3030
PubChem: Thomson Pharma 15488664
SureChEMBL SCHEMBL18336
ZINC ZINC000000126322

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