Tmic
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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 Nitroglycerin that is glycerol in which the hydrogen atoms of all three hydroxy groups are replaced by nitro groups. It acts as a prodrug, releasiNitroglycerin nitric oxide to open blood vessels and so alleviate heart pain.
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
Nitro-bidKegg
Transderm-nitroKegg
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
NitroBidHMDB
NitroDurHMDB
NitrocardHMDB
NitrodermHMDB
NitroglynHMDB
SustakHMDB
GilustenonHMDB
Nitro bidHMDB
TridilHMDB
DynamiteHMDB
NitranginHMDB
Nitroderm TTSHMDB
NitrolanHMDB
NitrongHMDB
NitrospanHMDB
SustonitHMDB
Trinitrate, glycerylHMDB
TrinitrinHMDB
TrinitrolongHMDB
AnginineHMDB
Nitro durHMDB
NitrolHMDB
PerlinganitHMDB
SusadrinHMDB
SustacHMDB
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
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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganic oxoanionic compounds
Sub ClassOrganic nitrates
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 Solubility0.2 g/LALOGPS
logP1.25ALOGPS
logP0.94ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-5.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area165.15 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity40.6 m³·mol⁻¹ChemAxon
Polarizability15.56 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSsplash10-0udi-2910000000-7e0a7efb140cbfba7482View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0090000000-7b8724b54d55339884e1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0490000000-eccb5cfa311360a6d1cfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udl-7900000000-dfa7cd8533d95e3908a3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-3644f8d65b1b573fa474View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-2390000000-d5a66ecca766d2de99bdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0v09-2920000000-fe3db65c7d301a910f03View in MoNA
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 IDHMDB0014865
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. https://www.ncbi.nlm.nih.gov/pubmed/?term=11016328
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=11470751
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=11943517
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=22040938
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=22675243
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=23205544
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=23301717
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=9492718