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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL77562
CHEMBL77562
Compound Name
ChEMBL Synonyms 1,3,5-Benzenetricarboxylic Acid | Benzene-1,3,5-Tricarboxylic Acid
Max Phase 0
Trade Names
Molecular Formula C9H6O6

Additional synonyms for CHEMBL77562 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)c1cc(cc(c1)C(=O)O)C(=O)O
Standard InChI InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H ...
Download InChI
Standard InChI Key QMKYBPDZANOJGF-UHFFFAOYSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL77562

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
210.1 210.0164 0.72 3 111.9 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 3 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.99 - .08 -5.06 1 15 0.68

Structural Alerts

There are 3 structural alerts for CHEMBL77562. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QMKYBPDZANOJGF-UHFFFAOYSA-N
PubChem SID: 144207215
Wikipedia Trimesic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL77562



ACToR 554-95-0
BindingDB 50080275
ChEBI 46032
DrugBank DB08632
eMolecules 513954
EPA CompTox Dashboard DTXSID8021488
FDA SRS OU36OO5MTN
IBM Patent System 9F1F1F0D1E0153CF77FA2336941A6A67
Mcule MCULE-9508211775
MolPort MolPort-003-712-073
Nikkaji J6.466A
NMRShiftDB 10008692
PDBe TMM
PubChem 11138
PubChem: Thomson Pharma 15220195
SureChEMBL SCHEMBL26189

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