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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL539669
CHEMBL539669
Compound Name ISOCITRATE
ChEMBL Synonyms Isocitrate
Max Phase 0
Trade Names
Molecular Formula C6H8O7

Additional synonyms for CHEMBL539669 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(C(CC(=O)O)C(=O)O)C(=O)O
Standard InChI InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,( ...
Download InChI
Standard InChI Key ODBLHEXUDAPZAU-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL539669

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
192.1 192.027 -1.37 5 132.13 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 4 0 7 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.4 - -1.4 -7.12 0 13 0.42

Structural Alerts

There are 4 structural alerts for CHEMBL539669. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ODBLHEXUDAPZAU-UHFFFAOYSA-N
Wikipedia Isocitric_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL539669



ACToR 320-77-4
BindingDB 92496
Brenda 849 6066 1949 96635 8238 279
ChEBI 30887
Human Metabolome Database HMDB00193
IBM Patent System F1415F9DF60AFAD02EE2DF8558D57F3C
KEGG Ligand C00311
Metabolights MTBLC30887
Nikkaji J95.796H
PubChem 1198
PubChem: Thomson Pharma 15171540
SureChEMBL SCHEMBL8373

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