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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

Structural Alerts

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

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

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
ChEBI 30887
Human Metabolome Database HMDB00193
IBM Patent System F1415F9DF60AFAD02EE2DF8558D57F3C
KEGG Ligand C00311
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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