ContaminantDB: Raclopride

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:17:13 UTC

Update Date

2016-11-09 01:15:48 UTC

Accession Number

CHEM018491

Identification

Common Name

Raclopride

Class

Small Molecule

Description

Raclopride has been used in trials studying Parkinson Disease.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Raclopride C11	MeSH
FLA 870	MeSH
FLB 472	MeSH
FLB-472	MeSH
C11, Raclopride	MeSH
FLA-870	MeSH
Raclopride	MeSH
3,5-Dichloro-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-2-hydroxy-6-methoxybenzene-1-carboximidate	Generator

Chemical Formula

C₁₅H₂₀Cl₂N₂O₃

Average Molecular Mass

347.240 g/mol

Monoisotopic Mass

346.085 g/mol

CAS Registry Number

84225-95-6

IUPAC Name

3,5-dichloro-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-2-hydroxy-6-methoxybenzene-1-carboximidic acid

Traditional Name

raclopride

SMILES

[H][C@@]1(CN=C(O)C2=C(O)C(Cl)=CC(Cl)=C2OC)CCCN1CC

InChI Identifier

InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1

InChI Key

WAOQONBSWFLFPE-VIFPVBQESA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as salicylamides. These are carboxamide derivatives of salicylic acid. Salicylic acid is the ortho-hydroxylated derivative of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Salicylamides

Alternative Parents

Substituents

Salicylamide
Methoxyphenol
3-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
Benzamide
Phenol ether
4-chlorophenol
2-chlorophenol
Phenoxy compound
1,3-dichlorobenzene
Methoxybenzene
4-halophenol
2-halophenol
Benzoyl
Anisole
Halobenzene
Alkyl aryl ether
Phenol
Chlorobenzene
Aryl chloride
Aryl halide
N-alkylpyrrolidine
Pyrrolidine
Vinylogous acid
Secondary carboxylic acid amide
Carboxamide group
Tertiary amine
Tertiary aliphatic amine
Amino acid or derivatives
Organoheterocyclic compound
Ether
Azacycle
Carboxylic acid derivative
Organonitrogen compound
Hydrocarbon derivative
Organohalogen compound
Organic oxide
Organopnictogen compound
Amine
Organic nitrogen compound
Organic oxygen compound
Organooxygen compound
Organochloride
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	3.38	ALOGPS
logP	1.82	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	5.31	ChemAxon
pKa (Strongest Basic)	9.32	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	65.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	88.59 m³·mol⁻¹	ChemAxon
Polarizability	35.16 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
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0002-0119000000-60d7b9266bbc9f46e57c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0619000000-55c029e80df607e22f44	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-3931000000-994be72398b0885dd9a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ql-9210000000-f5f4d2da3e911896ebc9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0219000000-0e20308cf9fd3234b738	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0924000000-e96fc829384dbd6d69e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9830000000-bfdee922d160744ff342	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

DB12518

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

Raclopride

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

3033769

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

Raclopride (CHEM018491)

Structure for CHEM018491: Raclopride