1H-Pyrrole-2,3-dicarboxylic acid

Details

• Internal ID: d5d83804-b7fa-47cc-bb9f-04f76e76a6a7
• Taxonomy: Organoheterocyclic compounds > Pyrroles > Pyrrole carboxylic acids and derivatives > Pyrrole carboxylic acids > Pyrrole 2-carboxylic acids
• IUPAC Name: 1H-pyrrole-2,3-dicarboxylic acid
• SMILES (Canonical): C1=CNC(=C1C(=O)O)C(=O)O
• SMILES (Isomeric): C1=CNC(=C1C(=O)O)C(=O)O
• InChI: InChI=1S/C6H5NO4/c8-5(9)3-1-2-7-4(3)6(10)11/h1-2,7H,(H,8,9)(H,10,11)
• InChI Key: OEUSNWDYXDEXDR-UHFFFAOYSA-N
• Popularity: 46 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₅NO₄
• Molecular Weight: 155.11 g/mol
• Exact Mass: 155.02185764 g/mol
• Topological Polar Surface Area (TPSA): 90.40 Ų
• XlogP: 0.10

Synonyms

• 1125-32-2
• Pyrrole-2,3-dicarboxylic acid
• 1H-Pyrrole-2,3-dicarboxylicacid
• SCHEMBL69690
• DTXSID40150073
• BAA12532
• MFCD09991931
• AKOS006311962
• SB63885
• AS-47839
• CS-0155548
• EN300-147287
• F16338

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.51%	96.09%
CHEMBL2581	P07339	Cathepsin D	83.49%	98.95%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.02%	81.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.96%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.12%	93.00%

Plants that contains it

• Parietaria officinalis

Cross-Links

• PubChem: 150884
• LOTUS: LTS0272978
• wikiData: Q83016010