ContaminantDB: Zacopride hydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:17:11 UTC

Update Date

2016-11-09 01:15:48 UTC

Accession Number

CHEM018490

Identification

Common Name

Zacopride hydrochloride

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
4-Amino-N-{1-azabicyclo[2.2.2]octan-3-yl}-5-chloro-2-methoxybenzene-1-carboximidate hydrochloride	Generator
Zacopride HCL	ChEMBL
AHR-11190-b	ChEMBL
4-amino-N-(1-azabicyclo(2,2,2)Oct-3-yl)-5-chloro-2-methoxybenzamide-2-butenedioate	MeSH
Iodozacopride	MeSH
Zacopride	MeSH
Zacopride hydrochloride	MeSH
4-amino-5-iodo-2-Methoxy-N-(1-azabicyclo(2.2.2)oct-3-yl)benzamide	MeSH

Chemical Formula

C₁₅H₂₁Cl₂N₃O₂

Average Molecular Mass

346.250 g/mol

Monoisotopic Mass

345.101 g/mol

CAS Registry Number

99617-34-2

IUPAC Name

4-amino-N-{1-azabicyclo[2.2.2]octan-3-yl}-5-chloro-2-methoxybenzene-1-carboximidic acid hydrochloride

Traditional Name

4-amino-N-{1-azabicyclo[2.2.2]octan-3-yl}-5-chloro-2-methoxybenzenecarboximidic acid hydrochloride

SMILES

Cl.COC1=C(C=C(Cl)C(N)=C1)C(O)=NC1CN2CCC1CC2

InChI Identifier

InChI=1S/C15H20ClN3O2.ClH/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-8-19-4-2-9(13)3-5-19;/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20);1H

InChI Key

ITXVOUSORXSTQH-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aminobenzamides. These are organic compounds containing a benzamide moiety with an amine group attached to the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Aminobenzamides

Alternative Parents

Substituents

Aminobenzamide
Halobenzoic acid or derivatives
3-halobenzoic acid or derivatives
Aminophenyl ether
Benzamide
Methoxyaniline
Phenoxy compound
Anisole
Benzoyl
Methoxybenzene
Aniline or substituted anilines
Phenol ether
Quinuclidine
Alkyl aryl ether
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Piperidine
Tertiary amine
Amino acid or derivatives
Secondary carboxylic acid amide
Tertiary aliphatic amine
Carboxamide group
Organoheterocyclic compound
Carboxylic acid derivative
Azacycle
Ether
Primary amine
Hydrochloride
Organohalogen compound
Organochloride
Hydrocarbon derivative
Organic oxide
Amine
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.22 g/L	ALOGPS
logP	1.74	ALOGPS
logP	0.97	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	7.1	ChemAxon
pKa (Strongest Basic)	8.71	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	71.08 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	84.49 m³·mol⁻¹	ChemAxon
Polarizability	32.37 Å³	ChemAxon
Number of Rings	3	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0009000000-a5e216e793cbc4fef006	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0009000000-a5e216e793cbc4fef006	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0009000000-a5e216e793cbc4fef006	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0009000000-46c618f4eb2cb2e3024a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0009000000-46c618f4eb2cb2e3024a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0009000000-46c618f4eb2cb2e3024a	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

Not Available

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

9928181

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

Zacopride hydrochloride (CHEM018490)

Structure for CHEM018490: Zacopride hydrochloride