ContaminantDB: Domperidone

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:01:42 UTC

Update Date

2016-11-09 01:15:44 UTC

Accession Number

CHEM018141

Identification

Common Name

Domperidone

Class

Small Molecule

Description

A specific blocker of dopamine receptors. It speeds gastrointestinal peristalsis, causes prolactin release, and is used as antiemetic and tool in the study of dopaminergic mechanisms.

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
1-(3-(4-(5-Chloro-2-oxo-2,3-dihydrobenzo[D]imidazol-1-yl)piperidin-1-yl)propyl)-1H-benzo[D]imidazol-2(3H)-one	ChEBI
5-Chloro-1-(1-(3-(2-oxo-1-benzimidazolinyl)propyl)-4-piperidyl)-2-benzimidazolinone	ChEBI
5-Chloro-1-(1-(3-(2-oxo-2,3-dihydrobenzo[D]imidazol-1-yl)propyl)piperidin-4-yl)-1H-benzo[D]imidazol-2(3H)-one	ChEBI
5-Chloro-1-{1-[3-(2-oxo-2,3-dihydro-benzoimidazol-1-yl)-propyl]-piperidin-4-yl}-1,3-dihydro-benzoimidazol-2-one	ChEBI
Domperidona	ChEBI
Domperidonum	ChEBI
Motilium	Kegg
Domperidon hexal	HMDB
Domperidon teva	HMDB
Domperidon-teva	HMDB
Domperidone monohydrochloride	HMDB
Gastrocure	HMDB
Novopharm brand OF domperidone maleate	HMDB
PMS-Domperidone	HMDB
Ratiopharm brand OF domperidone maleate	HMDB
Apo domperidone	HMDB
Domperidon	HMDB
Domperidon al	HMDB
Domperidon stada	HMDB
Domperidona gamir	HMDB
Domperidone maleate	HMDB
Gry brand OF domperidone maleate	HMDB
Nauzelin	HMDB
Nu-pharm brand OF domperidone maleate	HMDB
Rottapharm brand OF domperidone	HMDB
Stadapharm brand OF domperidone maleate	HMDB
Taxandria brand OF domperidone maleate	HMDB
Ratio domperidone	HMDB
Domidon	HMDB
Domperidone maleate (1:1)	HMDB
Hexal, domperidon	HMDB
Monohydrochloride, domperidone	HMDB
Novo domperidone	HMDB
Nu pharm brand OF domperidone maleate	HMDB
PMS Domperidone	HMDB
Pharmascience brand OF domperidone maleate	HMDB
Pierre fabre brand OF domperidone	HMDB
Teva brand OF domperidone maleate	HMDB
Ratio-domperidone	HMDB
Aliud brand OF domperidone maleate	HMDB
Apo-domperidone	HMDB
Apotex brand OF domperidone maleate	HMDB
Gamir, domperidona	HMDB
Hexal brand OF domperidone maleate	HMDB
Janssen brand OF domperidone	HMDB
Maleate, domperidone	HMDB
Novo-domperidone	HMDB
Nu domperidone	HMDB
Nu-domperidone	HMDB
Péridys	HMDB
Stada, domperidon	HMDB

Chemical Formula

C₂₂H₂₄ClN₅O₂

Average Molecular Mass

425.911 g/mol

Monoisotopic Mass

425.162 g/mol

CAS Registry Number

57808-66-9

IUPAC Name

5-chloro-1-{1-[3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

Traditional Name

motilium

SMILES

ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2

InChI Identifier

InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)

InChI Key

FGXWKSZFVQUSTL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzimidazoles

Sub Class

Not Available

Direct Parent

Benzimidazoles

Alternative Parents

Substituents

Benzimidazole
Aryl chloride
Aryl halide
N-substituted imidazole
Piperidine
Benzenoid
Azole
Imidazole
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Urea
Azacycle
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

benzimidazoles (CHEBI:31515 )
heteroarylpiperidine (CHEBI:31515 )

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	0.092 g/L	ALOGPS
logP	3.7	ALOGPS
logP	2.9	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	12.52	ChemAxon
pKa (Strongest Basic)	7.03	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	67.92 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	119.37 m³·mol⁻¹	ChemAxon
Polarizability	45.61 Å³	ChemAxon
Number of Rings	5	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	splash10-08mj-2692000000-9daf8802fe5fc021ea4f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-004i-0300900000-912de932579a7a2a6e2f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-00xr-0700900000-fbaf0980af220c88125f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-004i-0300900000-912de932579a7a2a6e2f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-004i-0900300000-877326ac38180c1229cd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-002b-0900000000-c28877fb980fa886a606	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000900000-90c1af73e4aead615fec	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-004i-0900300000-6df2864601f7af858ef1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0100900000-1a1ca493695b3d8e70c6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-004j-0900000000-3680b79b1b5bcdc66d60	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-002b-0900000000-0431b44f33deef2ed82c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-004i-0900300000-3bd92bca9e67f74beb8f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-00xr-0700900000-fbaf0980af220c88125f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0220900000-320024dacd7b3666a293	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004r-0950500000-c8c3833dfb87847d975b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014r-2940000000-3f7966be585ce22c8c86	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0100900000-a3ae8ff94e1811fc95ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0089-0911500000-6cf625cae563f06d7a95	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00lr-1900000000-6a827fec8d00d10897d8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000900000-164bcaf83a844bfb13ca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0059-0018900000-1a73c208d5dee5a156fe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-003s-1927200000-d47116c34282e11f0339	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000900000-d0f9c41f28982aef98a2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-1006900000-8c0370be45df6f7f085c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00lr-5912300000-1e39d4bb8c5a8a77c039	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

DB01184

HMDB ID

HMDB0015315

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

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Silvers D, Kipnes M, Broadstone V, Patterson D, Quigley EM, McCallum R, Leidy NK, Farup C, Liu Y, Joslyn A: Domperidone in the management of symptoms of diabetic gastroparesis: efficacy, tolerability, and quality-of-life outcomes in a multicenter controlled trial. DOM-USA-5 Study Group. Clin Ther. 1998 May-Jun;20(3):438-53.

Domperidone (CHEM018141)

Structure for CHEM018141: Domperidone