1,2,3-benzenetricarboxylic acid   Click here for help

GtoPdb Ligand ID: 4701

Synonyms: 1,2,3-benzenetricarboxylate
PDB Ligand
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 3
Topological polar surface area 111.9
Molecular weight 210.02
XLogP 0.87
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)c1c(cccc1C(=O)O)C(=O)O
Isomeric SMILES OC(=O)c1c(cccc1C(=O)O)C(=O)O
InChI InChI=1S/C9H6O6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)
InChI Key UJMDYLWCYJJYMO-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
benzene-1,2,3-tricarboxylic acid
Synonyms Click here for help
1,2,3-benzenetricarboxylate
Database Links Click here for help
CAS Registry No. 569-51-7 (source: Scifinder)
ChEMBL Ligand CHEMBL1161013
GtoPdb PubChem SID 178101413
PubChem CID 11288
RCSB PDB Ligand 3GQ
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