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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL454808
CHEMBL454808
Compound Name
ChEMBL Synonyms 2,6-Dihydroxybenzoic Acid
Max Phase 0
Trade Names
Molecular Formula C7H6O4

Additional synonyms for CHEMBL454808 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)c1c(O)cccc1O
Standard InChI InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,1 ...
Download InChI
Standard InChI Key AKEUNCKRJATALU-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL454808

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
1.3 - 2.38 -.77 1 11 0.56

Structural Alerts

There are no structural alerts for CHEMBL454808

Compound Cross References

ChemSpider ChemSpider:AKEUNCKRJATALU-UHFFFAOYSA-N
Wikipedia 2,6-Dihydroxybenzoic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL454808



ACToR 303-07-1
BindingDB 92712
Brenda 7088 31294
ChEBI 68465
eMolecules 501833
EPA CompTox Dashboard DTXSID1059785
FDA SRS RSA5G6VRPV
Human Metabolome Database HMDB13676
IBM Patent System E5D462F346F3EEF884FE76A746CD2F2B
Mcule MCULE-1114504762
Metabolights MTBLC68465
MolPort MolPort-001-756-368
Nikkaji J5.486K
NMRShiftDB 10008937
PDBe GRE
PubChem 9338
PubChem: Thomson Pharma 15146908
SureChEMBL SCHEMBL224031
ZINC ZINC000000388545

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