Molecule ID: 70678709

IUPAC Name: sodium;3-(2-hydroxyethyl)-1,4-dioxonaphthalen-2-olate

Description: The molecule is an organic sodium salt which is the monosodium salt of 2-hydroxy-3-(2-hydroxyethyl)naphthalene-1,4-dione. It is isolated from the aerial parts of Impatiens balsamina and acts as a selective inhibitor of cyclooxygenase 2 (COX-2) enzyme. It has a role as a metabolite and a cyclooxygenase 2 inhibitor. It contains a 3-(2-hydroxyethyl)-1,4-dioxo-1,4-dihydronaphthalen-2-olate.

SMILES: O=C1C([O-])=C(CCO)C(=O)c2ccccc21.[Na+]

SELFIES: [O][=C][C][Branch1][C][O-1][=C][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C].[Na+1]

InChI: InChI=1S/C12H10O4.Na/c13-6-5-9-10(14)7-3-1-2-4-8(7)11(15)12(9)16;/h1-4,13,16H,5-6H2;/q;+1/p-1

Molecular Properties:
- Polar Surface Area: 77.4 Ų
- LogP: nan