SynCED: Tamoxifen citrate

Record Information

Version

1.0

Creation Date

2016-05-22 03:31:02 UTC

Update Date

2026-04-05 16:15:51 UTC

Accession Number

CHEM016418

Identification

Common Name

Tamoxifen citrate

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Human Neurotoxin

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(Z)-2-(p-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylethylamine citrate (1:1)	ChEBI
Ethanamine, 2-(4-(1,2-diphenyl-1-butenyl)phenoxy)-N,N-dimethyl, (Z)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)	ChEBI
Kessar	ChEBI
Nolvadex	ChEBI
Tamox	ChEBI
Tamoxan	ChEBI
Tamoxene	ChEBI
Tamoxin	ChEBI
trans-1-(p-beta-Dimethylaminoethoxyphenyl)-1,2-diphenylbut-1-ene citrate	ChEBI
(Z)-2-(p-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylethylamine citric acid (1:1)	Generator
Ethanamine, 2-(4-(1,2-diphenyl-1-butenyl)phenoxy)-N,N-dimethyl, (Z)-, 2-hydroxy-1,2,3-propanetricarboxylic acid (1:1)	Generator
trans-1-(p-b-Dimethylaminoethoxyphenyl)-1,2-diphenylbut-1-ene citrate	Generator
trans-1-(p-b-Dimethylaminoethoxyphenyl)-1,2-diphenylbut-1-ene citric acid	Generator
trans-1-(p-beta-Dimethylaminoethoxyphenyl)-1,2-diphenylbut-1-ene citric acid	Generator
trans-1-(p-Β-dimethylaminoethoxyphenyl)-1,2-diphenylbut-1-ene citrate	Generator
trans-1-(p-Β-dimethylaminoethoxyphenyl)-1,2-diphenylbut-1-ene citric acid	Generator
Tamoxifen citric acid	Generator
Citrate, tamoxifen	MeSH
Novaldex	MeSH
Tomaxithen	MeSH
Zitazonium	MeSH
Savient brand OF tamoxifen citrate	MeSH
Soltamox	MeSH
Tamoxifen	MeSH

Chemical Formula

C₃₂H₃₇NO₈

Average Molecular Mass

563.638 g/mol

Monoisotopic Mass

563.252 g/mol

CAS Registry Number

54965-24-1

IUPAC Name

(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine; 2-hydroxypropane-1,2,3-tricarboxylic acid

Traditional Name

citric acid; tamoxifen

SMILES

OC(=O)CC(O)(CC(O)=O)C(O)=O.CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C26H29NO.C6H8O7/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,4,19-20H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-;

InChI Key

FQZYTYWMLGAPFJ-OQKDUQJOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Diphenylmethane
Tricarboxylic acid or derivatives
Phenylpropane
Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Tertiary aliphatic amine
Tertiary amine
Ether
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Amine
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Not Available

External Descriptors

citrate salt (CHEBI:9397 )

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	0.001 g/L	ALOGPS
logP	5.93	ALOGPS
logP	6.35	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	8.76	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.47 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	128.43 m³·mol⁻¹	ChemAxon
Polarizability	44.23 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

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

DBSALT000168

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

Tamoxifen

Chemspider ID

Not Available

ChEBI ID

9397

PubChem Compound ID

2733525

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Tamoxifen citrate (CHEM016418)

Structure for CHEM016418: Tamoxifen citrate