Molecule ID: 3136

IUPAC Name: 2,3-dimethoxynaphthalene-1,4-dione

Description: The molecule is a naphthoquinone that is 1,4-naphthoquinone bearing two methoxy substituents at positions 2 and 3. Redox-cycling agent that induces intracellular superoxide anion formation and, depending on the concentration, induces cell proliferation, apoptosis or necrosis. Used to study the role of ROS in cell toxicity, apoptosis, and necrosis. It derives from a 1,4-naphthoquinone.

SMILES: COC1=C(OC)C(=O)c2ccccc2C1=O

SELFIES: [C][O][C][=C][Branch1][Ring1][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O]

InChI: InChI=1S/C12H10O4/c1-15-11-9(13)7-5-3-4-6-8(7)10(14)12(11)16-2/h3-6H,1-2H3

Molecular Properties:
- Polar Surface Area: 52.6 Ų
- LogP: 1.9