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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL858
CHEMBL858
Compound Name EDETIC ACID
ChEMBL Synonyms EDTA | Edetate | EDETIC ACID | VERSENE ACID
Max Phase 3
Trade Names
Molecular Formula C10H16N2O8

Additional synonyms for CHEMBL858 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
Standard InChI InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18 ...
Download InChI
Standard InChI Key KCXVZYZYPLLWCC-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL858

Molecule Features

CHEMBL858 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
RENAL INSUFFICIENCY, CHRONICD051436EFO:0003884CHRONIC KIDNEY DISEASE1ClinicalTrials

Clinical Data

ClinicalTrials.gov EDETIC ACID
The Cochrane Collaboration EDETIC ACID

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
292.2 292.0907 -7.69 11 155.67 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 4 0 10 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.78 11.24 -.84 -6.32 0 20 0.29

Structural Alerts

There are 6 structural alerts for CHEMBL858. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KCXVZYZYPLLWCC-UHFFFAOYSA-N
PubChem SID: 144209934 SID: 26754509 SID: 29215444
Wikipedia Ethylenediaminetetraacetic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL858



ACToR 13440-78-3 60-00-4
Atlas EDTA
BindingDB 50330325
Brenda 21 2726 47625 32448 155929 47626 50013 10903
ChEBI 42191
DrugBank DB00974
DrugCentral 987
eMolecules 475504
EPA CompTox Dashboard DTXSID6022977
FDA SRS 9G34HU7RV0
Human Metabolome Database HMDB0015109
IBM Patent System C8B5B8CDF8110DF40151715995765203
KEGG Ligand C00284
Mcule MCULE-1868494404
Nikkaji J4.406G
NMRShiftDB 10016980
PDBe EDT
PharmGKB PA449439
PubChem 6049 5232305
PubChem: Thomson Pharma 14775754
SureChEMBL SCHEMBL1373
ZINC ZINC000019364242

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