Showing Compound Clofenotane (FDB008850)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:17 UTC

Update date

2020-02-24 19:10:57 UTC

Primary ID

FDB008850

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Clofenotane

Description

Clofenotane, also known as 4,4'-DDT, 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. Clofenotane is found, on average, in the highest concentration within milk (cow). This could make clofenotane a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Clofenotane.

CAS Number

50-29-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Search:

Synonym	Source
1,1'-(2,2,2-Trichloroethane-1,1-diyl)bis(4-chlorobenzene)	HMDB
1,1'-(2,2,2-trichloroethane-1,1-diyl)bis(4-chlorobenzene)	biospider
1,1'-(2,2,2-Trichloroethylidene)bis(4-chloro)-benzene	HMDB
1,1'-(2,2,2-Trichloroethylidene)bis(4-chlorobenzene), 9ci	HMDB
1,1'-(2,2,2-Trichloroethylidene)bis(4-chlorobenzene), 9CI	db_source
1,1'-(2,2,2-Trichloroethylidene)bis[4-chlorobenzene]	ChEBI
1,1,1-trichloro-2,2-Bis(4,4'-dichlorodiphenyl)ethane	HMDB
1,1,1-Trichloro-2,2-bis(4,4'-dichlorodiphenyl)ethane	biospider
1,1,1-trichloro-2,2-Bis(4-chlorophenyl)-ethane	HMDB
1,1,1-Trichloro-2,2-bis(4-chlorophenyl)-ethane	HMDB

Showing 1 to 10 of 75 entries

Predicted Properties

Property	Value	Source
Water Solubility	3.5e-06 g/L	ALOGPS
logP	6.29	ALOGPS
logP	6.46	ChemAxon
logS	-8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	85.32 m³·mol⁻¹	ChemAxon
Polarizability	32.28 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C14H9Cl5

IUPAC name

1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene

InChI Identifier

InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H

InChI Key

YVGGHNCTFXOJCH-UHFFFAOYSA-N

Isomeric SMILES

ClC1=CC=C(C=C1)C(C1=CC=C(Cl)C=C1)C(Cl)(Cl)Cl

Average Molecular Weight

354.486

Monoisotopic Molecular Weight

351.914688823

Classification

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
Halobenzene
Chlorobenzene
Aryl halide
Aryl chloride
Hydrocarbon derivative
Organochloride
Organohalogen compound
Alkyl halide
Alkyl chloride
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organochlorine insecticide (CHEBI:16130 )
monochlorobenzenes (CHEBI:16130 )
chlorophenylethane (CHEBI:16130 )
benzenoid aromatic compound (CHEBI:16130 )
Organochlorine pesticides (C04623 )
Organochlorine insecticides (C04623 )
an insecticide (CPD-43 )

Ontology

Physiological effect

Health effect:

Health condition:

Nervous system disorders:

Seizure

Disposition

Route of exposure:

Enteral:

Ingestion

Tobacco smoke

Role

Indirect biological role:

Carcinogen

Environmental role:

Industrial application:

Pharmaceutical industry:

Pharmaceutical

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	6.91	HANSCH,C ET AL. (1995)
Experimental pKa	Not Available
Experimental Water Solubility	5.5e-06 mg/mL at 25 oC	YALKOWSKY,SH & DANNENFELSER,RM (1992)
Isoelectric point	Not Available
Mass Composition	C 47.44%; H 2.56%; Cl 50.01%	DFC
Melting Point	Mp 108.5-109°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-000i-2590000000-25fc1b81a71c7822ba39	2014-09-20	View Spectrum
GC-MS	Clofenotane, non-derivatized, GC-MS Spectrum	splash10-000i-3390000000-676266969a9e4afcfeb3	Spectrum
GC-MS	Clofenotane, non-derivatized, GC-MS Spectrum	splash10-000i-4590000000-8e90af62825794d4ed32	Spectrum
GC-MS	Clofenotane, non-derivatized, GC-MS Spectrum	splash10-000i-0390000000-a23b93b08974f28c17ea	Spectrum
GC-MS	Clofenotane, non-derivatized, GC-MS Spectrum	splash10-000i-2690000000-56d8c5298b5593a66540	Spectrum
GC-MS	Clofenotane, non-derivatized, GC-MS Spectrum	splash10-000i-3390000000-676266969a9e4afcfeb3	Spectrum
GC-MS	Clofenotane, non-derivatized, GC-MS Spectrum	splash10-000i-4590000000-8e90af62825794d4ed32	Spectrum
GC-MS	Clofenotane, non-derivatized, GC-MS Spectrum	splash10-000i-0390000000-a23b93b08974f28c17ea	Spectrum
GC-MS	Clofenotane, non-derivatized, GC-MS Spectrum	splash10-000i-2690000000-56d8c5298b5593a66540	Spectrum
Predicted GC-MS	Clofenotane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000i-2391000000-465776e134f2d14e4200	Spectrum
Predicted GC-MS	Clofenotane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0009000000-e4d354c1abce5df3562f	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0009000000-5eec9abfcedc700c1772	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0019000000-c51586281a4bc626b427	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0009000000-9ede63c6934bd954c6fa	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0009000000-1339aaa8050c984b8945	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0009000000-80a4d52beed84a9206f1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0009000000-dd77118949b674041bd9	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0009000000-dd77118949b674041bd9	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0092000000-b7ea5b5c363c85b85916	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0009000000-17d9b4a570d431baa8a9	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0009000000-17d9b4a570d431baa8a9	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-0009000000-17d9b4a570d431baa8a9	2021-09-24	View Spectrum

NMR

Type	Description		View
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)		Spectrum

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

16130

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32127

CRC / DFC (Dictionary of Food Compounds) ID

DZH25-R:DZH25-R

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Clofenotane (FDB008850)

Structure for FDB008850 (Clofenotane)