ContaminantDB: Tymazoline

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:30:23 UTC

Update Date

2016-11-09 01:17:29 UTC

Accession Number

CHEM022375

Identification

Common Name

Tymazoline

Class

Small Molecule

Description

Tymazoline is a nasal preparation.

Contaminant Sources

HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Thymazen	Kegg
Pernazene	HMDB

Chemical Formula

C₁₄H₂₀N₂O

Average Molecular Mass

232.321 g/mol

Monoisotopic Mass

232.158 g/mol

CAS Registry Number

24243-97-8

IUPAC Name

2-[5-methyl-2-(propan-2-yl)phenoxymethyl]-4,5-dihydro-1H-imidazole

Traditional Name

tymazoline

SMILES

CC(C)C1=C(OCC2=NCCN2)C=C(C)C=C1

InChI Identifier

InChI=1S/C14H20N2O/c1-10(2)12-5-4-11(3)8-13(12)17-9-14-15-6-7-16-14/h4-5,8,10H,6-7,9H2,1-3H3,(H,15,16)

InChI Key

QRORCRWSRPKEHR-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

P-cymene
Aromatic monoterpenoid
Monocyclic monoterpenoid
Cumene
Phenylpropane
Phenoxy compound
Phenol ether
Alkyl aryl ether
Toluene
Monocyclic benzene moiety
Imidolactam
Benzenoid
2-imidazoline
Azacycle
Organoheterocyclic compound
Carboxylic acid amidine
Organic 1,3-dipolar compound
Ether
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Amidine
Organopnictogen compound
Hydrocarbon derivative
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	0.12 g/L	ALOGPS
logP	3.2	ALOGPS
logP	2.64	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Basic)	7.66	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	33.62 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	69.54 m³·mol⁻¹	ChemAxon
Polarizability	27.29 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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	splash10-014i-3920000000-92ae3f5b46aa597e21f7	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	splash10-001i-1290000000-db5a9ec8541b185b8f11	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-8950000000-93a7c77f6f3db3f505bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001l-9500000000-ade52867ef4d41e260ca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-1390000000-25a5b325a1082ed95600	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-1920000000-46d28863dbeb1857d495	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000t-2900000000-a9965e8cefe865670c57	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-7190000000-887e86891df0299deaca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9540000000-194245d58eec3c4ac3d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9100000000-0e0527fe683390be3525	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001j-0590000000-cbe0bd2ee0e13aca4417	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-8930000000-9c2049d7051d4c60723b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000y-6900000000-3d9299fe67b6e0633cd3	Spectrum