ContaminantDB: Remoxipride

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:16:23 UTC

Update Date

2016-11-09 01:15:48 UTC

Accession Number

CHEM018475

Identification

Common Name

Remoxipride

Class

Small Molecule

Description

An antipsychotic agent that is specific for dopamine D2 receptors. It has been shown to be effective in the treatment of schizophrenia.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
FLA-731Roxiam	HMDB
a-33547REmoxipride	HMDB
Romoxipride	HMDB
FLA-731	HMDB
Monohydrochloride, remoxipride	HMDB
Remoxipride hydrochloride	HMDB
Remoxipride monohydrochloride monohydrate	HMDB
(S)-3-Bromo-N-((1-ethyl-2-pyrrolidinyl)methyl)-2,6-dimethoxybenzamide	HMDB
Hydrochloride anhydrous, remoxipride	HMDB
Remoxipride monohydrochloride	HMDB
Remoxipride monohydrochloride, (R)-isomer	HMDB
Remoxipride, (R)-isomer	HMDB
Remoxipride hydrochloride anhydrous	HMDB
Anhydrous, remoxipride hydrochloride	HMDB
Hydrochloride, remoxipride	HMDB
Monohydrochloride monohydrate, remoxipride	HMDB

Chemical Formula

C₁₆H₂₃BrN₂O₃

Average Molecular Mass

371.269 g/mol

Monoisotopic Mass

370.089 g/mol

CAS Registry Number

80125-14-0

IUPAC Name

3-bromo-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-2,6-dimethoxybenzamide

Traditional Name

remoxipride

SMILES

CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC

InChI Identifier

InChI=1S/C16H23BrN2O3/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20)/t11-/m0/s1

InChI Key

GUJRSXAPGDDABA-NSHDSACASA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Methoxybenzenes

Direct Parent

Dimethoxybenzenes

Alternative Parents

Substituents

M-dimethoxybenzene
Dimethoxybenzene
Halobenzoic acid or derivatives
3-halobenzoic acid or derivatives
Benzamide
Benzoic acid or derivatives
Phenoxy compound
Anisole
Benzoyl
Phenol ether
Alkyl aryl ether
Halobenzene
Bromobenzene
Aryl bromide
Aryl halide
N-alkylpyrrolidine
Pyrrolidine
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Organonitrogen compound
Organooxygen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organobromide
Organic oxygen compound
Organopnictogen compound
Organohalogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.13 g/L	ALOGPS
logP	2.94	ALOGPS
logP	2.34	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	13.06	ChemAxon
pKa (Strongest Basic)	8.4	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.8 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	90.56 m³·mol⁻¹	ChemAxon
Polarizability	36.25 Å³	ChemAxon
Number of Rings	2	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	splash10-0005-9021000000-9daaecbf42f2128e1ad4	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0519000000-3d2acd15eff0b46d38f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-3912000000-e22b0c0384636903281f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01qc-9110000000-0ddfc4805450139713b1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0029000000-cd8c03d7ed0101f27c5c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0294000000-26c857c4f2362cbb3231	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06r6-9671000000-9edffc6cb1f1ba0b83f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0019000000-1785aaf5dd85924ca1a4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-1329000000-f2461d27117d29c1a137	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01oy-5790000000-c002f172028926a46b44	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0029000000-b9eb29b968cffb6427c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-3189000000-e1209bfcec679b882747	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fbc-9072000000-004d419109fc829dd6cb	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

DB00409

HMDB ID

HMDB0014553

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

Not Available

Remoxipride (CHEM018475)

Structure for CHEM018475: Remoxipride