ContaminantDB: Quetiapine fumarate

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:43:03 UTC

Update Date

2026-04-05 16:04:36 UTC

Accession Number

CHEM017887

Identification

Common Name

Quetiapine fumarate

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Human Neurotoxin

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(2-(4-Dibenzo(b,F)(1,4)thiazepin-11-yl-1-piperazinyl)ethoxy)ethanol fumarate (2:1) (salt)	ChEBI
Seroquel	ChEBI
2-(2-(4-Dibenzo(b,F)(1,4)thiazepin-11-yl-1-piperazinyl)ethoxy)ethanol fumaric acid (2:1) (salt)	Generator
Quetiapine fumaric acid	Generator
2-(2-(4-Dibenzo(b,F)(1,4)thiazepine-11-yl-1-piperazinyl)ethoxy)ethanol	MeSH
Ethanol, 2-(2-(4-dibenzo(b,F)(1,4)thiazepin-11-yl-1-piperazinyl)ethoxy)-, (e)-2-butenedioate (2:1) (salt)	MeSH
Quetiapine	MeSH
Fumarate, quetiapine	MeSH

Chemical Formula

C₄₆H₅₄N₆O₈S₂

Average Molecular Mass

883.090 g/mol

Monoisotopic Mass

882.344 g/mol

CAS Registry Number

111974-72-2

IUPAC Name

Not Available

Traditional Name

fumaric acid; bis(quetiapine)

SMILES

[H]\C(=C(\[H])C(O)=O)C(O)=O.OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12.OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12

InChI Identifier

InChI=1S/2C21H25N3O2S.C4H4O4/c2*25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21;5-3(6)1-2-4(7)8/h2*1-8,25H,9-16H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+

InChI Key

ZTHJULTYCAQOIJ-WXXKFALUSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Fatty acyl
Fatty acid
Unsaturated fatty acid
Dicarboxylic acid or derivatives
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Not Available

External Descriptors

fumarate salt (CHEBI:8708 )

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	0.04 g/L	ALOGPS
logP	2.93	ALOGPS
logP	2.81	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	15.12	ChemAxon
pKa (Strongest Basic)	7.06	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	48.3 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	114.09 m³·mol⁻¹	ChemAxon
Polarizability	42.73 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000000090-36ecc6015ad6226254ec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000000090-36ecc6015ad6226254ec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0000000090-36ecc6015ad6226254ec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000000090-f3a6c3a83e456f0cdb11	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0000000090-f3a6c3a83e456f0cdb11	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-0000000090-f3a6c3a83e456f0cdb11	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

Quetiapine

Chemspider ID

Not Available

ChEBI ID

8708

PubChem Compound ID

5281025

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

Quetiapine fumarate (CHEM017887)

Structure for CHEM017887: Quetiapine fumarate