ContaminantDB: Pheniramine maleate

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:59:24 UTC

Update Date

2016-11-09 01:15:32 UTC

Accession Number

CHEM017175

Identification

Common Name

Pheniramine maleate

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2Z)-But-2-enedioate; dimethyl[3-phenyl-3-(pyridin-2-yl)propyl]amine	Generator
Maleate, pheniramine	MeSH
Prophenpyridamine	MeSH
Pheniramine maleate	MeSH
Propheniramine	MeSH
Aventis brand OF pheniramine maleate	MeSH
Histapyridamine	MeSH
Pheniramine	MeSH
Pheniramine bimaleate	MeSH
Bimaleate, pheniramine	MeSH
Daneral	MeSH
Avil	MeSH
PHENIRAMINE maleic acid	Generator
(2Z)-But-2-enedioate
dimethyl[3-phenyl-3-(pyridin-2-yl)propyl]amine

Chemical Formula

C₂₀H₂₄N₂O₄

Average Molecular Mass

356.422 g/mol

Monoisotopic Mass

356.174 g/mol

CAS Registry Number

132-20-7

IUPAC Name

(2Z)-but-2-enedioic acid; dimethyl[3-phenyl-3-(pyridin-2-yl)propyl]amine

Traditional Name

maleic acid; pheniramine

SMILES

[H]\C(=C(/[H])C(O)=O)C(O)=O.CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=N1

InChI Identifier

InChI=1S/C16H20N2.C4H4O4/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16;5-3(6)1-2-4(7)8/h3-10,12,15H,11,13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-

InChI Key

SSOXZAQUVINQSA-BTJKTKAUSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Fatty acyl
Fatty acid
Unsaturated fatty acid
Dicarboxylic acid or derivatives
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Not Available

External Descriptors

organic molecular entity (CHEBI:31990 )

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	2.85	ALOGPS
logP	2.98	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Basic)	9.48	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	16.13 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	76.05 m³·mol⁻¹	ChemAxon
Polarizability	28.38 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
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-014j-2900000000-b00ec2db0739456f7729	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-014j-2900000000-b00ec2db0739456f7729	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0009000000-5e8c791d559b24f5bd47	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0009000000-5e8c791d559b24f5bd47	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0009000000-5e8c791d559b24f5bd47	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0009000000-26934669a9c7a68b1d57	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0009000000-26934669a9c7a68b1d57	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0009000000-26934669a9c7a68b1d57	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

DBSALT001440

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

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

5282139

Kegg Compound ID

C12574

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Pheniramine maleate (CHEM017175)

Structure for CHEM017175: Pheniramine maleate