ContaminantDB: Cyclofenil

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (26)XML

Record Information

Version

1.0

Creation Date

2016-05-22 03:39:20 UTC

Update Date

2026-08-22 00:21:45 UTC

Accession Number

CHEM016647

Identification

Common Name

Cyclofenil

Class

Small Molecule

Description

Cyclofenil is an organic compound with the chemical formula C23H24O4 and an average molecular weight of 364.44 g/mol. Cyclofenil belongs to the diphenylmethanes, a subclass of benzene and substituted derivatives within the organic compounds. This compound has been identified in or released from seven recorded sources. These sources include electrical and electronic equipment, specifically amplifiers, electrodes, hybrid capacitors, and conductors or conductive bodies characterised by the conductive materials. In the sector of building and construction, it is associated with stairs and ramps. Additionally, it is found in food preservation within food, food processing and cookware, as well as in perfumes within detergents and soaps used in household cleaning and consumer products. Regarding its biological activity, one recorded protein target exists for this compound, which acts as a modulator of the estrogen receptor (ESR1).

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sexovid	Kegg
4-((4-(Acetyloxy)phenyl)cyclohexylidenemethyl)phenol acetate	MeSH
Cyclophenil	MeSH
Ondogyne	MeSH
4-{[4-(acetyloxy)phenyl](cyclohexylidene)methyl}phenyl acetic acid	Generator

Chemical Formula

C₂₃H₂₄O₄

Average Molecular Mass

364.441 g/mol

Monoisotopic Mass

364.167 g/mol

CAS Registry Number

2624-43-3

IUPAC Name

4-{[4-(acetyloxy)phenyl](cyclohexylidene)methyl}phenyl acetate

Traditional Name

cyclofenil

SMILES

CC(=O)OC1=CC=C(C=C1)C(=C1CCCCC1)C1=CC=C(OC(C)=O)C=C1

InChI Identifier

InChI=1S/C23H24O4/c1-16(24)26-21-12-8-19(9-13-21)23(18-6-4-3-5-7-18)20-10-14-22(15-11-20)27-17(2)25/h8-15H,3-7H2,1-2H3

InChI Key

GVOUFPWUYJWQSK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Phenol ester
Phenoxy compound
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.00079 g/L	ALOGPS
logP	5.76	ALOGPS
logP	4.86	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	113.52 m³·mol⁻¹	ChemAxon
Polarizability	41.08 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	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-7049000000-a9a23053bc6b60be372d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-1009000000-577768ab827fc9454e17	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0avi-4049000000-39b48c9216839f5e1d63	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ox-8093000000-af8608672d122695d2ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1009000000-f7c52441fe71e111d6e2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08mi-3029000000-93a666144a30a8efa5f3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056u-9082000000-552738c391fc6ab7c50f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0009000000-d369657df6c7573a5b1b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01b9-0029000000-057dad2650805373f0ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006y-0294000000-75a7e6378c2c381eaa32	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0019000000-7066432c2fe8a30c6c86	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-1019000000-0e14a19cde6717b4b117	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-2092000000-8bb45c554fd7abdb2fce	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

DB13472

HMDB ID

HMDB0250644

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

Cyclofenil

Chemspider ID

2795

ChEBI ID

Not Available

PubChem Compound ID

2898

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

Cyclofenil (CHEM016647)

Structure for CHEM016647: Cyclofenil