ContaminantDB: Tropicamide

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:03:59 UTC

Update Date

2016-11-09 01:15:45 UTC

Accession Number

CHEM018208

Identification

Common Name

Tropicamide

Class

Small Molecule

Description

Tropicamide is an alkaloid atropine‐derived anticholinergic drug and a non‐selective antagonist of muscarinic acetylcholine (mACh) receptors.[A230103] Usually available in ophthalmic formulations, tropicamide is used to cause mydriasis and cycloplegia for eye exams or ocular procedures.[A229958] It is also used in combination with [hydroxyamphetamine] for the same indication.[L32178] Oral tropicamide has been investigated as a potential drug to relieve sialorrhea in patients with Parkinson's Disease.[A229958]

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
Mydriacyl	Kegg
Medical ophthalmics brand OF tropicamide	MeSH, HMDB
Mydrum	MeSH, HMDB
Novartis brand OF tropicamide	MeSH, HMDB
OcuTropic	MeSH, HMDB
Ocusoft brand OF tropicamide	MeSH, HMDB
Tropicamide chauvin brand	MeSH, HMDB
Tropicamide, (R)-isomer	MeSH, HMDB
Colircusi tropicamida	MeSH, HMDB
Minims tropicamide	MeSH, HMDB
N-Ethyl-alpha-(hydroxymethyl)-N-(4-pyridinylmethyl)benzeneacetamide	MeSH, HMDB
Ocu-tropic	MeSH, HMDB
Stulln brand 1 OF tropicamide	MeSH, HMDB
Triaminic DM	MeSH, HMDB
Tropicamide faure	MeSH, HMDB
Tropicamide minims	MeSH, HMDB
Tropicamide monohydrochloride, (S)-isomer	MeSH, HMDB
Tropicamide ocumed brand	MeSH, HMDB
Alcon brand OF tropicamide	MeSH, HMDB
Mydriafair	MeSH, HMDB
Mydriaticum	MeSH, HMDB
Ocu tropic	MeSH, HMDB
Ocumed brand OF tropicamide	MeSH, HMDB
Pharmafair brand OF tropicamide	MeSH, HMDB
Rivex brand OF tropicamide	MeSH, HMDB
Stulln brand 2 OF tropicamide	MeSH, HMDB
Tropicacyl	MeSH, HMDB
Tropicamide monofree	MeSH, HMDB
Tropicamide monohydrochloride, (R)-isomer	MeSH, HMDB
Tropicamide novartis brand	MeSH, HMDB
Akorn brand OF tropicamide	MeSH, HMDB
Bournonville brand OF tropicamide	MeSH, HMDB
Cahill may roberts brand OF tropicamide	MeSH, HMDB
Chauvin brand OF tropicamide	MeSH, HMDB
Mydral	MeSH, HMDB
N-Ethyl-N-(4-pyridylmethyl)tropamide	MeSH, HMDB
Tropicamide alcon brand	MeSH, HMDB
Tropicamide pharmafair brand	MeSH, HMDB
Tropicamide rivex brand	MeSH, HMDB
Tropicamide, (+-)-isomer	MeSH, HMDB
Tropicamide, (S)-isomer	MeSH, HMDB

Chemical Formula

C₁₇H₂₀N₂O₂

Average Molecular Mass

284.353 g/mol

Monoisotopic Mass

284.152 g/mol

CAS Registry Number

1508-75-4

IUPAC Name

N-ethyl-3-hydroxy-2-phenyl-N-(pyridin-4-ylmethyl)propanamide

Traditional Name

tropicamide

SMILES

CCN(CC1=CC=NC=C1)C(=O)C(CO)C1=CC=CC=C1

InChI Identifier

InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3

InChI Key

BGDKAVGWHJFAGW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylacetamides

Direct Parent

Phenylacetamides

Alternative Parents

Substituents

Phenylacetamide
Pyridine
Tertiary carboxylic acid amide
Heteroaromatic compound
Carboxamide group
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organic nitrogen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic oxide
Organopnictogen 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	0.38 g/L	ALOGPS
logP	1.42	ALOGPS
logP	1.38	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	15.18	ChemAxon
pKa (Strongest Basic)	5.02	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	53.43 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	82.53 m³·mol⁻¹	ChemAxon
Polarizability	29.78 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	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	splash10-006x-9820000000-fca35b01c8f465360cd2	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0006-9721000000-742d6fa00b915c8fa086	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-0a4r-4930000000-ca3db93b017c3a6fb89b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-000i-0290000000-8c6533b9c36099d52c7c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-000i-1390000000-cf89fdf233a948aed049	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0a4r-4930000000-ca3db93b017c3a6fb89b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-000i-4980000000-4a3ea42a69997c4e3c00	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9700000000-0950384cf8ce560459b5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0390000000-ce170bc65ec79ef3bed2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kr-0190000000-e4250eb8b747f7189470	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014s-0790000000-468755f6d0acd4a9ce7c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fba-6900000000-a079daea4b21e265a60f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-871b570074f2f5c65681	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0w29-1590000000-c4843861d8def887b97b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-5930000000-9c4b08cf568ef559cf0c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0190000000-a225d76819664a23f7a9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000l-4690000000-50a111b95455fdaed774	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9500000000-d8ba943b9c3c115764b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-6d0c245194763db75c7f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-4690000000-c0ddc3dfc09b260cca00	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fxx-6950000000-7f274342c49f842dcd29	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

DB00809

HMDB ID

HMDB0257123

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

Tropicamide

Chemspider ID

5391

ChEBI ID

Not Available

PubChem Compound ID

Not Available

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

Tropicamide (CHEM018208)

Structure for CHEM018208: Tropicamide