ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1461
CHEMBL1461
Compound Name GENTISIC ACID
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C7H6O4

Additional synonyms for CHEMBL1461 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)c1cc(O)ccc1O
Standard InChI InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,1 ...
Download InChI
Standard InChI Key WXTMDXOMEHJXQO-UHFFFAOYSA-N

Sources

  • Curated Drug Metabolism Pathways
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1461

Metabolites for CHEMBL1461

Open in full screen

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
154.1 154.0266 0.98 1 77.76 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.01 - 1.4 -1.75 1 11 0.53

Structural Alerts

There are 3 structural alerts for CHEMBL1461. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WXTMDXOMEHJXQO-UHFFFAOYSA-N
PubChem SID: 93576684
Wikipedia Gentisic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1461



ACToR 490-79-9
BindingDB 50335808
Brenda 6417 21610 2065
ChEBI 17189
DrugCentral 3260
eMolecules 482486
EPA CompTox Dashboard DTXSID4060078
FDA SRS VP36V95O3T
Human Metabolome Database HMDB0000152
IBM Patent System 80C1835337E36A3712460E730A845224
KEGG Ligand C00628
LINCS LSM-19031
Mcule MCULE-7171470745
Metabolights MTBLC17189
MolPort MolPort-001-508-497
Nikkaji J6.046A
NMRShiftDB 10009263
PDBe GTQ
PubChem 3469
PubChem: Thomson Pharma 15265062
SureChEMBL SCHEMBL3690
ZINC ZINC000000001507

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