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Record Information
Version1.0
Creation Date2016-05-19 01:30:44 UTC
Update Date2016-10-28 10:01:37 UTC
Accession NumberCHEM003961
Identification
Common NameNitroglycerin
ClassSmall Molecule
DescriptionA volatile vasodilator which relieves angina pectoris by stimulating guanylate cyclase and lowering cytosolic calcium. [PubChem]
Contaminant Sources
  • Clean Air Act Chemicals
  • Cosmetic Chemicals
  • EAFUS Chemicals
  • HMDB Contaminants - Urine
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
1,2,3-PropanetrioltrinitrateChEBI
1,2,3-Propanetriyl nitrateChEBI
Glycerin trinitrateChEBI
Glycerol trinitrateChEBI
Glycerol, nitric acid triesterChEBI
Glyceryl trinitrateChEBI
MinitranChEBI
NatisprayChEBI
NGChEBI
nitro-DurChEBI
NitroglycerineChEBI
NitroglycerolChEBI
NitrolingualChEBI
NitromistChEBI
NitrostatChEBI
Propane-1,2,3-triyl trinitrateChEBI
RectogesicChEBI
Transderm nitroChEBI
TrinitroglycerinChEBI
TrinitroglycerolChEBI
1,2,3-Propanetrioltrinitric acidGenerator
1,2,3-Propanetriyl nitric acidGenerator
Glycerin trinitric acidGenerator
Glycerol trinitric acidGenerator
Glycerol, nitrate triesterGenerator
Glyceryl trinitric acidGenerator
Propane-1,2,3-triyl trinitric acidGenerator
Nitroglycerin ointmentHMDB
NTGHMDB
TNGHMDB
NitroBidMeSH
NitroDurMeSH
NitrocardMeSH
NitrodermMeSH
NitroglynMeSH
SustakMeSH
GilustenonMeSH
nitro BidMeSH
TridilMeSH
DynamiteMeSH
NitranginMeSH
nitro-BidMeSH
Nitroderm TTSMeSH
NitrolanMeSH
NitrongMeSH
NitrospanMeSH
SustonitMeSH
Trinitrate, glycerylMeSH
TrinitrinMeSH
TrinitrolongMeSH
AnginineMeSH
nitro DurMeSH
NitrolMeSH
PerlinganitMeSH
SusadrinMeSH
SustacMeSH
Chemical FormulaC3H5N3O9
Average Molecular Mass227.087 g/mol
Monoisotopic Mass227.003 g/mol
CAS Registry Number55-63-0
IUPAC Name1,3-bis(nitrooxy)propan-2-yl nitrate
Traditional Namenitroglycerin
SMILES[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O
InChI IdentifierInChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2
InChI KeySNIOPGDIGTZGOP-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as alkyl nitrates. These are organic compounds containing a nitrate that is O-linked to an alkyl group.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic oxygen compounds
Sub ClassOrganic oxoanionic compounds
Direct ParentAlkyl 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 FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.204 mg/mLALOGPS
logP1.25ALOGPS
logP0.94ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-5.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area165.15 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity40.6 m3·mol-1ChemAxon
Polarizability15.56 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB00727
HMDB IDHMDB14865
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNitroglycerin
Chemspider ID4354
ChEBI ID28787
PubChem Compound ID4510
Kegg Compound IDC07455
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. http://www.ncbi.nlm.nih.gov/pubmed/?term=11016328
2. http://www.ncbi.nlm.nih.gov/pubmed/?term=11470751
3. http://www.ncbi.nlm.nih.gov/pubmed/?term=11943517
4. http://www.ncbi.nlm.nih.gov/pubmed/?term=22040938
5. http://www.ncbi.nlm.nih.gov/pubmed/?term=22675243
6. http://www.ncbi.nlm.nih.gov/pubmed/?term=23205544
7. http://www.ncbi.nlm.nih.gov/pubmed/?term=23301717
8. http://www.ncbi.nlm.nih.gov/pubmed/?term=9492718