ContaminantDB: tetryzolin

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:18:31 UTC

Update Date

2016-11-09 01:22:59 UTC

Accession Number

CHEM043820

Identification

Common Name

tetryzolin

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(1,2,3,4-Tetrahydro-1-naphthyl)-2-imidazoline	ChEBI
2-Tetralin-1-yl-4,5-dihydro-1H-imidazole	ChEBI
4,5-Dihydro-2-(1,2,3,4-tetrahydro-1-naphthalenyl)-1H-imidazole	ChEBI
Teetryzoline	ChEBI
Tetrahydrozoline	ChEBI
Tetryzolina	ChEBI
Tetryzolinum	ChEBI
Caltheon	Kegg
Berberil N	MeSH
Collyrium fresh	MeSH
Diabenyl T	MeSH
Eye-sine	MeSH
Eye-zine	MeSH
Murine plus	MeSH
Murine sore eyes	MeSH
Ophtalmin	MeSH
Optazine fresh	MeSH
Optigene	MeSH
Rhinopront	MeSH
Tetra-ide	MeSH
Tetraclear	MeSH
Tetrilin	MeSH
Tyzine	MeSH
Vasopos	MeSH
Visine	MeSH
Vispring	MeSH
Yxin	MeSH
Tetrahydrozoline hydrochloride	MeSH
Tetrahydrozoline monohydrochloride	MeSH
Tetrahydrozoline, (+-)-isomer	MeSH
Tetrahydrozoline, (-)-isomer	MeSH

Chemical Formula

C₁₃H₁₆N₂

Average Molecular Mass

200.285 g/mol

Monoisotopic Mass

200.131 g/mol

CAS Registry Number

84-22-0

IUPAC Name

2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole

Traditional Name

visine

SMILES

C1CN=C(N1)C1CCCC2=CC=CC=C12

InChI Identifier

InChI=1S/C13H16N2/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13/h1-2,4,6,12H,3,5,7-9H2,(H,14,15)

InChI Key

BYJAVTDNIXVSPW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Tetralins

Sub Class

Not Available

Direct Parent

Tetralins

Alternative Parents

Substituents

Tetralin
Imidolactam
2-imidazoline
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Carboxylic acid amidine
Amidine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

carboxamidine (CHEBI:28674 )
imidazolines (CHEBI:28674 )

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	0.24 g/L	ALOGPS
logP	3.11	ALOGPS
logP	2.24	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Basic)	10.17	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	24.39 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	61.48 m³·mol⁻¹	ChemAxon
Polarizability	22.93 Å³	ChemAxon
Number of Rings	3	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	splash10-0089-1900000000-650946325fab50e3d568	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0udi-0390000000-8abf8ed167116d96cf2d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0090000000-e0601ec10b2b048ec9ec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-1980000000-b1e6e5164d1e6e2ceca7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9500000000-ba401966ebbeca3e94f6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-a0f932a461a5c242ca99	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-2900000000-7b5551e0dec0e0931912	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kcr-5900000000-7347bb024e2e23d6916a	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

DB06764

HMDB ID

HMDB0258913

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

Tetrahydrozoline

Chemspider ID

5226

ChEBI ID

28674

PubChem Compound ID

Not Available

Kegg Compound ID

C07912

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

tetryzolin (CHEM043820)

Structure for CHEM043820: tetryzolin