Details of the Drug

General Information of Drug (ID: DMNCWXZ)

Drug Name
1,3,5-BENZENETRICARBOXYLIC ACID
Synonyms
Trimesic acid; 554-95-0; 1,3,5-BENZENETRICARBOXYLIC ACID; benzene-1,3,5-tricarboxylic acid; Trimesinic acid; Trimesitinic acid; 5-Carboxyisophthalic acid; 1,3,5-Benzene tricarboxylic acid; 1,3,5-Tricarboxybenzene; UNII-OU36OO5MTN; NSC 3998; EINECS 209-077-7; OU36OO5MTN; CHEMBL77562; AI3-06468; CHEBI:46032; QMKYBPDZANOJGF-UHFFFAOYSA-N; MFCD00002517; Trimesicacid; 1,3,5-Benzenetricarboxylic acid, 98%; 1.3.5-Benzenetricarboxylic Acid; H3BTCt; Trimesic acid, 95%; 1,5-Tricarboxybenzene; PubChem18615; H3TMA; AC1Q1GOL; DSSTox_CID_1488
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 210.14
Logarithm of the Partition Coefficient (xlogp) 0.5
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C9H6O6
IUPAC Name
benzene-1,3,5-tricarboxylic acid
Canonical SMILES
C1=C(C=C(C=C1C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)
InChIKey
QMKYBPDZANOJGF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11138
ChEBI ID
CHEMBL77562
CAS Number
554-95-0
UNII
OU36OO5MTN
DrugBank ID
DB08632
TTD ID
D0F2WQ
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Hemoglobin (HB) TTQO71U HBA_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.