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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL377172
CHEMBL377172
Compound Name 3,4,5-TRIMETHOXYBENZOIC ACID
ChEMBL Synonyms 3,4,5-Trimethoxybenzoic Acid
Max Phase 0
Trade Names
Molecular Formula C10H12O5

Additional synonyms for CHEMBL377172 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(cc(OC)c1OC)C(=O)O
Standard InChI InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4- ...
Download InChI
Standard InChI Key SJSOFNCYXJUNBT-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL377172

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
212.2 212.0685 1.41 4 64.99 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.23 - 1.08 -1.78 1 15 0.82

Structural Alerts

There are no structural alerts for CHEMBL377172

Compound Cross References

ChemSpider ChemSpider:SJSOFNCYXJUNBT-UHFFFAOYSA-N
PubChem SID: 93576696

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL377172



ACToR 118-41-2
BindingDB 92458
Brenda 23505
ChEBI 454991
ChemicalBook CB0397700
eMolecules 532791 27524531
EPA CompTox Dashboard DTXSID3059472
FDA SRS V5C9H0SC9F
Human Metabolome Database HMDB0033839
IBM Patent System BE932796E9C35B88720A62C4FFC2D46C
LINCS LSM-2347
Mcule MCULE-4509330001
Metabolights MTBLC454991
MolPort MolPort-000-871-568
Nikkaji J38.676F
PDBe H5A
PubChem 8357
PubChem: Thomson Pharma 14969355
SureChEMBL SCHEMBL6592
ZINC ZINC000000347833

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