ContaminantDB: Guanidine nitrate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (9)XML

Record Information

Version

1.0

Creation Date

2009-08-05 17:08:35 UTC

Update Date

2026-04-05 17:10:10 UTC

Accession Number

CHEM002550

Identification

Common Name

Guanidine nitrate

Class

Small Molecule

Description

Guanidine nitrate is a nitrate of guanidine. It is a high energy fuel used in some gas generator and solid rocket propellant applications. Nitrite is a toxic compound known to cause methemoglobinemia. (5, 7)

Contaminant Sources

HPV EPA Chemicals
T3DB toxins

Contaminant Type

Amide
Amine
Industrial/Workplace Toxin
Inorganic Compound
Nitrate
Organic Compound
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Guanidine nitric acid	Generator
Guanidine sulfate (1:1)	MeSH
Chloride, guanidinium	MeSH
Monohydroiodine, guanidine	MeSH
Guanidine hydrochloride	MeSH
Guanidine sulfate (2:1)	MeSH
Guanidine monohydrobromide	MeSH
Nitrate, guanidine	MeSH
Hydrochloride, guanidine	MeSH
Guanidine monohydrate	MeSH
Guanidine sulfite (1:1)	MeSH
Guanidium chloride	MeSH
Chloride, guanidium	MeSH
Guanidine sulfate	MeSH
Guanidine	MeSH
Guanidinium	MeSH
Guanidinium chloride	MeSH
Guanidine monohydrochloride	MeSH
Monohydrate, guanidine	MeSH
Guanidine monohydroiodine	MeSH
Sulfate, guanidine	MeSH
Guanidine phosphate	MeSH
Monohydrobromide, guanidine	MeSH
Phosphate, guanidine	MeSH
Monohydrochloride, guanidine	MeSH

Chemical Formula

CH₆N₄O₃

Average Molecular Mass

122.083 g/mol

Monoisotopic Mass

122.044 g/mol

CAS Registry Number

506-93-4

IUPAC Name

guanidine; nitric acid

Traditional Name

guanidine; nitric acid

SMILES

NC(N)=N.O[N+]([O-])=O

InChI Identifier

InChI=1S/CH5N3.HNO3/c2*2-1(3)4/h(H5,2,3,4);(H,2,3,4)

InChI Key

CNUNWZZSUJPAHX-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organic nitrates. These are organic compounds containing the nitrate oxoanion, with the formula NO3-.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organic oxoanionic compounds

Sub Class

Organic nitrates

Direct Parent

Organic nitrates

Alternative Parents

Substituents

Organic nitrate
Organic nitro compound
Organic nitric acid or derivatives
Organic nitric acid
Guanidine
Organic 1,3-dipolar compound
Allyl-type 1,3-dipolar organic compound
Carboximidamide
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Imine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Cytoplasm
Extracellular

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

Solid

Appearance

White powder.

Experimental Properties

Property	Value
Melting Point	214°C
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
logP	-1.2	ChemAxon
pKa (Strongest Basic)	12.55	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	75.89 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	25.86 m³·mol⁻¹	ChemAxon
Polarizability	5.57 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-d677d1a4893657ba624f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0900000000-d677d1a4893657ba624f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0900000000-d677d1a4893657ba624f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-f3d13a8da1a339a8a346	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-f3d13a8da1a339a8a346	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-0900000000-f3d13a8da1a339a8a346	Spectrum

Toxicity Profile

Route of Exposure

Oral (5) ; inhalation (5)

Mechanism of Toxicity

Nitrate's toxicity is a result of it's conversion to nitrite once in the body. Nitrite causes the autocatalytic oxidation of oxyhemoglobin to hydrogen peroxide and methemoglobin. This elevation of methemoglobin levels is a condition known as methemoglobinemia, and is characterized by tissue hypoxia, as methemoglobin cannot bind oxygen. (2, 6)

Metabolism

Intake of some amount of nitrates and nitrites is a normal part of the nitrogen cycle in humans. In vivo conversion of nitrates to nitrites can occur in the gastrointestional tract under the right conditions, significantly enhancing nitrates' toxic potency. The major metabolic pathway for nitrate is conversion to nitrite, and then to ammonia. Nitrites, nitrates, and their metabolites are excreted in the urine. (5)

Toxicity Values

LD50: 989.6 mg/kg (Oral, Rat) (1)

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Ingested nitrate or nitrite under conditions that result in endogenous nitrosation is probably carcinogenic to humans (Group 2A). (3)

Uses/Sources

It is a high energy fuel used in some gas generator and solid rocket propellant applications.

Minimum Risk Level

Not Available

Health Effects

Nitrate and nitrite poisoning causes methemoglobinemia. Nitrites may cause pregnancy complications and developmental effects. They may also be carcinogenic. (5)

Symptoms

Nitrate and nitrite poisoning causes methemoglobinemia. Symptoms include cyanosis, cardiac dysrhythmias and circulatory failure, and progressive central nervous system (CNS) effects. CNS effects can range from mild dizziness and lethargy to coma and convulsions. (5)

Treatment

Methemoglobinemia can be treated with supplemental oxygen and methylene blue 1% solution administered intravenously slowly over five minutes followed by IV flush with normal saline. Methylene blue restores the iron in hemoglobin to its normal (reduced) oxygen-carrying state. (6)

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Guanidine nitrate

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

10481

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Guanidine nitrate (CHEM002550)

Structure for CHEM002550: Guanidine nitrate