ContaminantDB: Mephentermine hemisulfate

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:20:15 UTC

Update Date

2016-11-09 01:16:01 UTC

Accession Number

CHEM019607

Identification

Common Name

Mephentermine hemisulfate

Class

Small Molecule

Description

Mephentermine is a cardiac stimulant. It was formerly used in Wyamine nasal decongestant inhalers and before that as a stimulant in psychiatry. It has been used as a treatment for low blood pressure.ATC Classification: C01CA11 - mephentermine ; Belongs to the class of adrenergic and dopaminergic cardiac stimulants excluding glycosides. Used in the treatment of heart failure.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Wyamine sulfate	Kegg
Wyamine sulfuric acid	Generator
Wyamine sulphate	Generator
Wyamine sulphuric acid	Generator
Mephentermine sulfuric acid	Generator
Mephentermine sulphate	Generator
Mephentermine sulphuric acid	Generator
Mephentermine	MeSH
Mephentermine sulfate (2:1)	MeSH
Sulfate, mephentermine	MeSH
N,2-Dimethyl-1-phenylpropan-2-amine;sulfate	Generator
N,2-Dimethyl-1-phenylpropan-2-amine;sulphate	Generator
N,2-Dimethyl-1-phenylpropan-2-amine;sulphuric acid	Generator
Mephentermine sulfate	MeSH
Bis(methyl(2-methyl-1-phenylpropan-2-yl)amine); sulfate	Generator
Bis(methyl(2-methyl-1-phenylpropan-2-yl)amine); sulphate	Generator
Bis(methyl(2-methyl-1-phenylpropan-2-yl)amine); sulphuric acid	Generator

Chemical Formula

C₂₂H₃₆N₂O₄S

Average Molecular Mass

424.600 g/mol

Monoisotopic Mass

424.240 g/mol

CAS Registry Number

1212-72-2

IUPAC Name

bis(methyl(2-methyl-1-phenylpropan-2-yl)amine); sulfuric acid

Traditional Name

bis(mephentermine); sulfuric acid

SMILES

OS(O)(=O)=O.CNC(C)(C)CC1=CC=CC=C1.CNC(C)(C)CC1=CC=CC=C1

InChI Identifier

InChI=1S/2C11H17N.H2O4S/c2*1-11(2,12-3)9-10-7-5-4-6-8-10;1-5(2,3)4/h2*4-8,12H,9H2,1-3H3;(H2,1,2,3,4)

InChI Key

DNKCFBJMFIUNRS-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Amphetamines and derivatives

Alternative Parents

Substituents

Amphetamine or derivatives
Phenylpropane
Aralkylamine
Sulfuric acid
Organic sulfuric acid or derivatives
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Not Available

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	0.46 g/L	ALOGPS
logP	2.54	ALOGPS
logP	2.52	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	10.3	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	12.03 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	53.12 m³·mol⁻¹	ChemAxon
Polarizability	19.74 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000900000-426343a9d0fe8a78149f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000900000-426343a9d0fe8a78149f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0000900000-426343a9d0fe8a78149f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000900000-fce612f75ae4fece319c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0000900000-fce612f75ae4fece319c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-0000900000-fce612f75ae4fece319c	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

DBSALT001074

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

Mephentermine

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

71611

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

Mephentermine hemisulfate (CHEM019607)

Structure for CHEM019607: Mephentermine hemisulfate