ContaminantDB: Erythrityl Tetranitrate

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:28:16 UTC

Update Date

2026-04-13 20:59:29 UTC

Accession Number

CHEM022324

Identification

Common Name

Erythrityl Tetranitrate

Class

Small Molecule

Description

A vasodilator with general properties similar to nitroglycerin. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1020)

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2R*,3S)-rel-1,2,3,4-butanetetroltetranitrate	ChEBI
1,2,3,4-Butanetetralyl tetranitrate	ChEBI
Eritrityl tetranitrate	ChEBI
Eritrityli tetranitras	ChEBI
Erythritol tetranitrate	ChEBI
Erythrol tetranitrate	ChEBI
ETN	ChEBI
Meso-erythritol tetranitrate	ChEBI
Tetranitrate d'eritrityle	ChEBI
Tetranitrato de eritritilo	ChEBI
Tetranitrin	ChEBI
Tetranitrol	ChEBI
Cardilate	Kegg
(2R*,3S)-rel-1,2,3,4-butanetetroltetranitric acid	Generator
1,2,3,4-Butanetetralyl tetranitric acid	Generator
Eritrityl tetranitric acid	Generator
Erythritol tetranitric acid	Generator
Erythrol tetranitric acid	Generator
Meso-erythritol tetranitric acid	Generator
Tetranitric acid d'eritrityle	Generator
Cardilic acid	Generator
Erythrityl tetranitric acid	Generator
Eritritile tetranitrato	HMDB
Nitroerythrit	HMDB
Nitroerythrite	HMDB
Nitroerythrol	HMDB
Tetranitrate, erythrityl	HMDB

Chemical Formula

C₄H₆N₄O₁₂

Average Molecular Mass

302.110 g/mol

Monoisotopic Mass

301.998 g/mol

CAS Registry Number

7297-25-8

IUPAC Name

(2S,3R)-1,3,4-tris(nitrooxy)butan-2-yl nitrate

Traditional Name

erythrityl tetranitrate

SMILES

[O-][N+](=O)OC[C@@H](O[N+]([O-])=O)[C@H](CO[N+]([O-])=O)O[N+]([O-])=O

InChI Identifier

InChI=1S/C4H6N4O12/c9-5(10)17-1-3(19-7(13)14)4(20-8(15)16)2-18-6(11)12/h3-4H,1-2H2/t3-,4+

InChI Key

SNFOERUNNSHUGP-ZXZARUISSA-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

nitrate ester (CHEBI:60072 )

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	1.68	ALOGPS
logP	1.23	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	220.2 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	53.25 m³·mol⁻¹	ChemAxon
Polarizability	20.27 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	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-2921000000-e0ca780b2d08f29e85af	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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	splash10-0udi-0019000000-bce7384e677be314b4b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0169000000-e089d6d2f520d2e8d2fa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9410000000-2c9da2a32b0819ca6195	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0019000000-5bfde0569140cca60c9e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-2139000000-e3bfe7181e1ca1634c6f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-1940000000-1ea1e96041b909cbe142	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB01613

HMDB ID

HMDB0015551

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

Erythritol_tetranitrate

Chemspider ID

4447608

ChEBI ID

60072

PubChem Compound ID

5284553

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

Erythrityl Tetranitrate (CHEM022324)

Structure for CHEM022324: Erythrityl Tetranitrate