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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL284104
CHEMBL284104
Compound Name DIPICOLINIC ACID
ChEMBL Synonyms Sodium Dipicolinate | Dipicolinic Acid
Max Phase 0
Trade Names
Molecular Formula C7H5NO4

Additional synonyms for CHEMBL284104 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)c1cccc(n1)C(=O)O
Standard InChI InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10 ...
Download InChI
Standard InChI Key WJJMNDUMQPNECX-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL284104

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
167.1 167.0219 0.8 2 87.49 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.97 5.07 -.44 -4.58 1 12 0.68

Structural Alerts

There are 1 structural alerts for CHEMBL284104. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WJJMNDUMQPNECX-UHFFFAOYSA-N
PubChem SID: 144211446 SID: 863941
Wikipedia Dipicolinic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL284104



ACToR 499-83-2
BindingDB 26116
Brenda 8376 7433 151183 107142 1443 44748 55903 12301 29346 4005 118533 153200 90869
ChEBI 46837
DrugBank DB04267
eMolecules 475045
EPA CompTox Dashboard DTXSID7022043
FDA SRS UE81S5CQ0G
Human Metabolome Database HMDB0033161
IBM Patent System 74532AA72A309CC6A53F3AF08F057514
Mcule MCULE-1484050836
Metabolights MTBLC46837
MolPort MolPort-000-139-916
Nikkaji J6.184K
NMRShiftDB 20031196
PDBe PDC
PubChem 10367
PubChem: Thomson Pharma 15141025
SureChEMBL SCHEMBL34595
ZINC ZINC000000105246

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