nitroglycerin   

GtoPdb Ligand ID: 7053

Synonyms: glyceryl trinitrate | Glytrin® | Minitran® | Rectogesic®
nitroglycerin is an approved drug (FDA (no history prior to 1981))
Compound class: Synthetic organic
Comment: Nitroglycerin acts as a vasodilator.
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2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 0
Hydrogen bond donors 0
Rotatable bonds 8
Topological polar surface area 157.11
Molecular weight 227
XLogP 0.98
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES [O-][N+](=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-]
Isomeric SMILES [O-][N+](=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-]
InChI InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2
InChI Key SNIOPGDIGTZGOP-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (no history prior to 1981))
WHO Essential Medicine WHO Model List of Essential Medicines (21st List, 2019). Access PDF version.
IUPAC Name
1,3-dinitrooxypropan-2-yl nitrate
Synonyms
glyceryl trinitrate | Glytrin® | Minitran® | Rectogesic®
Database Links
CAS Registry No. 55-63-0 (source: Scifinder)
ChEMBL Ligand CHEMBL730
DrugBank Ligand DB00727
DrugCentral Ligand 1952
GtoPdb PubChem SID 178103632
PubChem CID 4510
RCSB PDB Ligand TNG
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Wikipedia Nitroglycerin