ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL488609
CHEMBL488609
Compound Name 2,6-DIMETHOXYBENZOIC ACID
ChEMBL Synonyms 2,6-Dimethoxybenzoic Acid
Max Phase 0
Trade Names
Molecular Formula C9H10O4

Additional synonyms for CHEMBL488609 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cccc(OC)c1C(=O)O
Standard InChI InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H ...
Download InChI
Standard InChI Key MBIZFBDREVRUHY-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL488609

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
182.2 182.0579 1.4 3 55.76 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.98 - 1.11 -1.86 1 13 0.77

Structural Alerts

There are no structural alerts for CHEMBL488609

Compound Cross References

ChemSpider ChemSpider:MBIZFBDREVRUHY-UHFFFAOYSA-N
PubChem SID: 144212315

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL488609



ACToR 1466-76-8
BindingDB 50336492
Brenda 19433
ChEBI 89493
ChemicalBook CB0303008
eMolecules 503531
EPA CompTox Dashboard DTXSID4046999
FDA SRS G6B3P1LO43
Human Metabolome Database HMDB0029273
IBM Patent System F67A20899DCB4DDBADDF7F2A2BBF5BAE
Mcule MCULE-2142135975
MolPort MolPort-000-871-582
Nikkaji J136.394H
NMRShiftDB 20039684
PDBe BO7
PubChem 15109
PubChem: Thomson Pharma 14748385
SureChEMBL SCHEMBL149926
ZINC ZINC000000388567

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