ContaminantDB: Isosorbide mononitrate

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:42:07 UTC

Update Date

2016-11-09 01:15:27 UTC

Accession Number

CHEM016743

Identification

Common Name

Isosorbide mononitrate

Class

Small Molecule

Description

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Corangin	ChEBI
Duride	ChEBI
Elantan	ChEBI
Imdur	ChEBI
Imtrate	ChEBI
Ismexin	ChEBI
Ismo	ChEBI
Ismox	ChEBI
Isosorbidi mononitras	ChEBI
Medocor	ChEBI
Monicor	ChEBI
mono Corax	ChEBI
Monocedocard	ChEBI
Monocord	ChEBI
Monodur durules	ChEBI
Monoket	ChEBI
Monolong	ChEBI
Monomax	ChEBI
Mononit	ChEBI
Mononitrate d'isosorbide	ChEBI
Mononitrato de isosorbida	ChEBI
Monopront	ChEBI
Monosorb XL 60	ChEBI
Monosorbitrate	ChEBI
Monosordil	ChEBI
Nitramin	ChEBI
Olicard	ChEBI
Orasorbil	ChEBI
Pertil	ChEBI
Promocard	ChEBI
Sigacora	ChEBI
Sorbimon	ChEBI
Turimonit	ChEBI
Uniket	ChEBI
Vasdilat	ChEBI
Imtric acid	Generator
Mononitric acid d'isosorbide	Generator
Monosorbitric acid	Generator
Isosorbide mononitric acid	Generator
IHD	HMDB
ISMN	HMDB
5-ISMN	HMDB
Monizid	HMDB
Isosorbide-5-mononitrate	HMDB
Monocinque	HMDB
5-ISMN durules	HMDB
Olicard-retard	HMDB
mono Mac 50D	HMDB
Olicard 40	HMDB
Isosorbide-5-nitrate	HMDB

Chemical Formula

C₆H₉NO₆

Average Molecular Mass

191.139 g/mol

Monoisotopic Mass

191.043 g/mol

CAS Registry Number

16051-77-7

IUPAC Name

(3R,3aS,6S,6aR)-6-hydroxy-hexahydrofuro[3,2-b]furan-3-yl nitrate

Traditional Name

monit

SMILES

[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O

InChI Identifier

InChI=1S/C6H9NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2/t3-,4+,5+,6+/m0/s1

InChI Key

YWXYYJSYQOXTPL-SLPGGIOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as isosorbides. These are organic polycyclic compounds containing an isosorbide(1,4-Dianhydrosorbitol) moiety, which consists of two -oxolan-3-ol rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furofurans

Sub Class

Isosorbides

Direct Parent

Isosorbides

Alternative Parents

Substituents

Isosorbide
Organic nitrate
Tetrahydrofuran
Alkyl nitrate
Organic nitric acid or derivatives
Secondary alcohol
Organic nitro compound
Dialkyl ether
Ether
Oxacycle
Allyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organic zwitterion
Organic nitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

nitrate ester (CHEBI:6062 )
glucitol derivative (CHEBI:6062 )

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	57 g/L	ALOGPS
logP	-0.74	ALOGPS
logP	-0.48	ChemAxon
logS	-0.53	ALOGPS
pKa (Strongest Acidic)	13.34	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	93.74 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	38.08 m³·mol⁻¹	ChemAxon
Polarizability	15.85 Å³	ChemAxon
Number of Rings	2	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-9300000000-b4ec727e72efe8ad217b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0083-9640000000-0ad29341e87830c45375	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	splash10-004l-0900000000-278e799da1d244cf28ef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0900000000-c756580de33aee3c9b29	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-5900000000-4c71f011ae5de1efcfc3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-006y-1900000000-2590c61a57ba7239bfe7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00fs-1900000000-685189efcbfd15fe619f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-36bfdd3cceae7c035378	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum