Molecule ID: 4510

IUPAC Name: 1,3-dinitrooxypropan-2-yl nitrate

Description: The molecule is a nitroglycerol that is glycerol in which the hydrogen atoms of all three hydroxy groups are replaced by nitro groups. It acts as a prodrug, releasing nitric oxide to open blood vessels and so alleviate heart pain. It has a role as a vasodilator agent, a nitric oxide donor, an explosive, a prodrug, a tocolytic agent, a muscle relaxant and a xenobiotic.

SMILES: O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-]

SELFIES: [O][=N+1][Branch1][C][O-1][O][C][C][Branch1][Branch2][C][O][N+1][=Branch1][C][=O][O-1][O][N+1][=Branch1][C][=O][O-1]

InChI: InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2

Molecular Properties:
- Polar Surface Area: 165.0 Ų
- LogP: 1.6