ContaminantDB: Chlorpheniramine maleate

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:25:12 UTC

Update Date

2016-11-09 01:15:22 UTC

Accession Number

CHEM016266

Identification

Common Name

Chlorpheniramine 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
Chlor-trimeton	Kegg
Teldrin	Kegg
(2Z)-But-2-enedioate; [3-(4-chlorophenyl)-3-(pyridin-2-yl)propyl]dimethylamine	Generator
(Z)-But-2-enedioate;3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine	Generator
Aller-chlor	MeSH
cloro-Trimeton	MeSH
Kloromin	MeSH
Maleate, chlorpheniramine	MeSH
Piriton	MeSH
Rugby brand OF chlorpheniramine maleate	MeSH
Tannate, chlorpheniramine	MeSH
Chlorspan 12	MeSH
Chlortab-4	MeSH
Halsey drug brand OF chlorpheniramine maleate	MeSH
Stafford-miller brand OF chlorpheniramine maleate	MeSH
Vortech brand 3 OF chlorpheniramine maleate	MeSH
Chlor-100	MeSH
Efidac 24	MeSH
Hogil brand 2 OF chlorpheniramine maleate	MeSH
Schein brand OF chlorpheniramine maleate	MeSH
Vortech brand 2 OF chlorpheniramine maleate	MeSH
Chlorphenamine	MeSH
Llorens brand OF chlorpheniramine maleate	MeSH
Schering brand OF chlorpheniramine maleate	MeSH
Vortech brand 1 OF chlorpheniramine maleate	MeSH
Chlorpheniramine maleate	MeSH
Intra brand OF chlorpheniramine maleate	MeSH
antihistaminico Llorens	MeSH
Chlorpheniramine tannate	MeSH
Chlorprophenpyridamine	MeSH
Chlor-tripolon	MeSH
Chlorpheniramine	MeSH
Chlorpro	MeSH
Schering-plough brand OF chlorpheniramine maleate	MeSH
Bayer brand OF chlorpheniramine maleate	MeSH
chlo-Amine	MeSH
Hogil brand 1 OF chlorpheniramine maleate	MeSH
Chlorpheniramine maleic acid	Generator
(2Z)-But-2-enedioate
[3-(4-chlorophenyl)-3-(pyridin-2-yl)propyl]dimethylamine

Chemical Formula

C₂₀H₂₃ClN₂O₄

Average Molecular Mass

390.860 g/mol

Monoisotopic Mass

390.135 g/mol

CAS Registry Number

113-92-8

IUPAC Name

(2Z)-but-2-enedioic acid; [3-(4-chlorophenyl)-3-(pyridin-2-yl)propyl]dimethylamine

Traditional Name

chlorpheniramine; maleic acid

SMILES

OC(=O)\C=C/C(O)=O.CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1

InChI Identifier

InChI=1S/C16H19ClN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-

InChI Key

DBAKFASWICGISY-BTJKTKAUSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as pheniramines. Pheniramines are compounds containing a pheniramine moiety, which is structurally characterized by the presence of a 2-benzylpyridine linked to an dimethyl(propyl)amine to form a dimethyl[3-phenyl-3-(pyridin-2-yl)propyl]amine skeleton.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pheniramines

Direct Parent

Pheniramines

Alternative Parents

Substituents

Pheniramine
Chlorobenzene
Halobenzene
Aralkylamine
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Unsaturated fatty acid
Benzenoid
Fatty acid
Fatty acyl
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Azacycle
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organohalogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Carbonyl group
Organic oxide
Organochloride
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Not Available

External Descriptors

organic molecular entity (CHEBI:3645 )

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	0.052 g/L	ALOGPS
logP	3.74	ALOGPS
logP	3.58	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Basic)	9.47	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	80.85 m³·mol⁻¹	ChemAxon
Polarizability	30.83 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	splash10-0uy0-2950000000-19ca453312b835fa7fe9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-014i-3910000000-2fccbf899f1c843a8b57	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-001i-1390000000-f9f27c7b988f3170b052	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0uy0-2950000000-19ca453312b835fa7fe9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-00lr-3960000000-3c1a24edfb004b39bed9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-014i-3910000000-2fccbf899f1c843a8b57	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0009000000-7b651a53e86f7eccbb73	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0009000000-7b651a53e86f7eccbb73	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0009000000-7b651a53e86f7eccbb73	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0009000000-d2baae82fd5cdfcfcf15	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0009000000-d2baae82fd5cdfcfcf15	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-0009000000-d2baae82fd5cdfcfcf15	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

DBSALT000987

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

Not Available

Kegg Compound ID

C07780

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Chlorpheniramine maleate (CHEM016266)

Structure for CHEM016266: Chlorpheniramine maleate