ContaminantDB: Nitroglycerin

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:30:44 UTC

Update Date

2026-03-26 22:33:19 UTC

Accession Number

CHEM003961

Identification

Common Name

Nitroglycerin

Class

Small Molecule

Description

Nitroglycerin is a vasodilator drug used for the treatment of chest pain and high blood pressure. It was first approved in 2000 and is currently marketed by Pfizer, and other companies, dependiNitroglycerin on the dosage form. Nitroglycerin is available in various forms, includiNitroglycerin a spray form, sublingual tablet form, intravenous form, extended-release tablet form, and transdermal form. A less commonly known fact is that in addition to treatiNitroglycerin angina, nitroglycerin is also used in an ointment to treat the pain that accompanies anal fissures. The rectal ointment form of nitroglycerin was approved by the FDA in 1955.

Contaminant Sources

Clean Air Act Chemicals
Cosmetic Chemicals
EAFUS Chemicals
HMDB Contaminants - Urine
HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
1,2,3-Propanetrioltrinitrate	ChEBI
1,2,3-Propanetriyl nitrate	ChEBI
Glycerin trinitrate	ChEBI
Glycerol trinitrate	ChEBI
Glycerol, nitric acid triester	ChEBI
Glyceryl trinitrate	ChEBI
Minitran	ChEBI
Natispray	ChEBI
NG	ChEBI
Nitro-dur	ChEBI
Nitroglycerine	ChEBI
Nitroglycerol	ChEBI
Nitrolingual	ChEBI
Nitromist	ChEBI
Nitrostat	ChEBI
Propane-1,2,3-triyl trinitrate	ChEBI
Rectogesic	ChEBI
Transderm nitro	ChEBI
Trinitroglycerin	ChEBI
Trinitroglycerol	ChEBI
Nitro-bid	Kegg
Transderm-nitro	Kegg
1,2,3-Propanetrioltrinitric acid	Generator
1,2,3-Propanetriyl nitric acid	Generator
Glycerin trinitric acid	Generator
Glycerol trinitric acid	Generator
Glycerol, nitrate triester	Generator
Glyceryl trinitric acid	Generator
Propane-1,2,3-triyl trinitric acid	Generator
Nitroglycerin ointment	HMDB
NTG	HMDB
TNG	HMDB
NitroBid	HMDB
NitroDur	HMDB
Nitrocard	HMDB
Nitroderm	HMDB
Nitroglyn	HMDB
Sustak	HMDB
Gilustenon	HMDB
Nitro bid	HMDB
Tridil	HMDB
Dynamite	HMDB
Nitrangin	HMDB
Nitroderm TTS	HMDB
Nitrolan	HMDB
Nitrong	HMDB
Nitrospan	HMDB
Sustonit	HMDB
Trinitrate, glyceryl	HMDB
Trinitrin	HMDB
Trinitrolong	HMDB
Anginine	HMDB
Nitro dur	HMDB
Nitrol	HMDB
Perlinganit	HMDB
Susadrin	HMDB
Sustac	HMDB

Chemical Formula

C₃H₅N₃O₉

Average Molecular Mass

227.087 g/mol

Monoisotopic Mass

227.003 g/mol

CAS Registry Number

55-63-0

IUPAC Name

1,3-bis(nitrooxy)propan-2-yl nitrate

Traditional Name

nitroglycerin

SMILES

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

InChI Identifier

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

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alkyl nitrates. These are organic compounds containing a nitrate that is O-linked to an alkyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organic oxoanionic compounds

Sub Class

Organic nitrates

Direct Parent

Alkyl nitrates

Alternative Parents

Substituents

Alkyl nitrate
Organic nitro compound
Organic nitric acid or derivatives
Organic 1,3-dipolar compound
Allyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

nitroglycerol (CHEBI:28787 )
a small molecule (CPD-143 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.2 g/L	ALOGPS
logP	1.25	ALOGPS
logP	0.94	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	165.15 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	40.6 m³·mol⁻¹	ChemAxon
Polarizability	15.56 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-2910000000-7e0a7efb140cbfba7482	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0090000000-7b8724b54d55339884e1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0490000000-eccb5cfa311360a6d1cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udl-7900000000-dfa7cd8533d95e3908a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-3644f8d65b1b573fa474	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-2390000000-d5a66ecca766d2de99bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0v09-2920000000-fe3db65c7d301a910f03	Spectrum