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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL394657
CHEMBL394657
Compound Name METAXON
ChEMBL Synonyms Metaxon
Max Phase 0
Trade Names
Molecular Formula C9H9ClO3

Additional synonyms for CHEMBL394657 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(Cl)ccc1OCC(=O)O
Standard InChI InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2 ...
Download InChI
Standard InChI Key WHKUVVPPKQRRBV-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL394657

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
200.6 200.024 2.45 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
3.14 - 2.21 -1.43 1 13 0.82

Structural Alerts

There are no structural alerts for CHEMBL394657

Compound Cross References

HRAC O - ACTION LIKE INDOLE ACETIC ACID (SYNTHETIC AUXINS)
O1 - PHENOXY-CARBOXYLIC-ACID
O15 - MCPA
ChemSpider ChemSpider:WHKUVVPPKQRRBV-UHFFFAOYSA-N
PubChem SID: 144209470 SID: 144211063 SID: 26752270 SID: 3713471 SID: 50085441
Wikipedia MCPA

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL394657



ACToR 94-74-6 11111-13-0
BindingDB 50213927
ChEBI 50099
eMolecules 492027
EPA CompTox Dashboard DTXSID4024195
FDA SRS D888C394VO
IBM Patent System B54E6A1287778D5B91557C022BF1E66D
KEGG Ligand C18528
Mcule MCULE-3405120876
MolPort MolPort-000-252-821
Nikkaji J25.212C
NMRShiftDB 20039696
PubChem 7204
PubChem: Thomson Pharma 15195525
SureChEMBL SCHEMBL117877
ZINC ZINC000000404797

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