ContaminantDB: Clomiphene citrate

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

Record Information

Version

1.0

Creation Date

2016-05-20 16:10:15 UTC

Update Date

2016-11-09 01:15:18 UTC

Accession Number

CHEM016000

Identification

Common Name

Clomiphene citrate

Class

Small Molecule

Description

Contaminant Sources

IARC Carcinogens Group 3
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Clomifene citrate	Kegg
Clomifene citric acid	Generator
Clomide	MeSH
Clomifene	MeSH
Clostilbegit	MeSH
Serophene	MeSH
Hydrochloride, clomiphene	MeSH
Klostilbegit	MeSH
Clomiphene citrate	MeSH
Chloramiphene	MeSH
Clomiphene hydrochloride	MeSH
Dyneric	MeSH
Clomifen	MeSH
Citrate, clomiphene	MeSH
Clomiphene	MeSH
Gravosan	MeSH
Clomid	MeSH
Clomiphene citric acid	Generator
(2-{4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy}ethyl)diethylamine
2-hydroxypropane-1,2,3-tricarboxylate

Chemical Formula

C₃₂H₃₆ClNO₈

Average Molecular Mass

598.083 g/mol

Monoisotopic Mass

597.213 g/mol

CAS Registry Number

50-41-9

IUPAC Name

(2-{4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy}ethyl)diethylamine; 2-hydroxypropane-1,2,3-tricarboxylic acid

Traditional Name

citric acid; clomiphene

SMILES

OC(=O)CC(O)(CC(O)=O)C(O)=O.CCN(CC)CCOC1=CC=C(C=C1)C(=C(/Cl)C1=CC=CC=C1)\C1=CC=CC=C1

InChI Identifier

InChI=1S/C26H28ClNO.C6H8O7/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,3-4,19-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-;

InChI Key

PYTMYKVIJXPNBD-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
Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Tertiary amine
Tertiary aliphatic amine
Ether
Chloroalkene
Haloalkene
Vinyl halide
Vinyl chloride
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organic oxygen compound
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Not Available

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	0.00041 g/L	ALOGPS
logP	6.08	ALOGPS
logP	6.47	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Basic)	9.31	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	14	ChemAxon
Refractivity	133.76 m³·mol⁻¹	ChemAxon
Polarizability	46.98 Å³	ChemAxon
Number of Rings	3	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	splash10-0002-0000090000-d8cf3f1a2b5f983560cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000090000-d8cf3f1a2b5f983560cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0000090000-d8cf3f1a2b5f983560cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000090000-ee7336db91e11b49e515	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0000090000-ee7336db91e11b49e515	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0000090000-ee7336db91e11b49e515	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

3033832

Kegg Compound ID

C08161

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Clomiphene citrate (CHEM016000)

Structure for CHEM016000: Clomiphene citrate