ContaminantDB: tromantadine

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:24:03 UTC

Update Date

2016-11-09 01:23:00 UTC

Accession Number

CHEM043886

Identification

Common Name

tromantadine

Class

Small Molecule

Description

Tromantadine is marketed as Viru-Merz in the Czech Republic . It is an antiviral used in the treatment of herpes zoster and simplex.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Viru-merz	MeSH
N-(1-Adamantyl)-2-(2-dimethylaminoethoxy)acetamide	MeSH
Viru-merz serol	MeSH
Viru-serol	MeSH
N-(Adamantan-1-yl)-2-[2-(dimethylamino)ethoxy]ethanimidate	Generator

Chemical Formula

C₁₆H₂₈N₂O₂

Average Molecular Mass

280.412 g/mol

Monoisotopic Mass

280.215 g/mol

CAS Registry Number

53783-83-8

IUPAC Name

N-(adamantan-1-yl)-2-[2-(dimethylamino)ethoxy]ethanimidic acid

Traditional Name

tromantadine

SMILES

CN(C)CCOCC(O)=NC12CC3CC(CC(C3)C1)C2

InChI Identifier

InChI=1S/C16H28N2O2/c1-18(2)3-4-20-11-15(19)17-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,3-11H2,1-2H3,(H,17,19)

InChI Key

UXQDWARBDDDTKG-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as secondary carboxylic acid amides. Secondary carboxylic acid amides are compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Secondary carboxylic acid amides

Alternative Parents

Substituents

Amino acid or derivatives
Secondary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Dialkyl ether
Ether
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Amine
Carbonyl group
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	0.081 g/L	ALOGPS
logP	2.75	ALOGPS
logP	-0.78	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	2.95	ChemAxon
pKa (Strongest Basic)	8.87	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	45.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	79.97 m³·mol⁻¹	ChemAxon
Polarizability	32.97 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9200000000-86eb0e25a5cc78059d7e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ue9-1960000000-e72df87e5f4be1875731	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ul0-3920000000-f258ea99793706ee8e68	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ue9-1900000000-8a8aff1afd510d0761ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-2690000000-0796b460820fddfad2ba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fb9-4940000000-515eb8584a7c5048ee4b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udj-6900000000-31918064dd3f0470af89	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

DB13288

HMDB ID

Not Available

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

Tromantadine

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

64377

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

tromantadine (CHEM043886)

Structure for CHEM043886: tromantadine