4,4′-DDMS (CED0133964)

Record Information

Version

1.0

Creation Date

2016-06-03 11:19:07 UTC

Update Date

2026-08-19 04:20:22 UTC

SynCED ID

CED0133964

Secondary Accession Numbers

CHEM043827

Identification

Common Name

4,4′-DDMS

Class

Small Molecule

Description

4,4′-DDMS is an organic compound with the chemical formula C14H11Cl3 and an average molecular weight of 285.59 g/mol. 4,4′-DDMS belongs to the diphenylmethanes, a subclass of benzene and substituted derivatives within the organic compounds. The substance has been identified in or released from eight recorded sources. These sources include drinking water and water supply systems, specifically drinking water. Additionally, it is associated with electrical and electronic equipment, including microphones, antennas, electric switches, radio transmission systems, line transmission systems, and two other sources. The recorded route of exposure for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,1'-(2-Chloroethylidene)bis(4-chloro)benzene	ChEBI
1,1-Bis(p-chlorophenyl)-2-chloroethane	ChEBI
1-Chloro-2,2-bis(4'-chlorophenyl)ethane	ChEBI
1-Chloro-4-[2-chloro-1-(4-chlorophenyl)ethyl]benzene	ChEBI
DDM	ChEBI
DDMS	ChEBI
p,P'-DDMS	ChEBI
N-Methylsulfonyl-12,12-dibromododec-11-enamide	MeSH

Chemical Formula

C₁₄H₁₁Cl₃

Average Molecular Mass

285.590 g/mol

Monoisotopic Mass

283.993 g/mol

CAS Registry Number

2642-80-0

IUPAC Name

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

Traditional Name

Ddms

SMILES

ClCC(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C14H11Cl3/c15-9-14(10-1-5-12(16)6-2-10)11-3-7-13(17)8-4-11/h1-8,14H,9H2

InChI Key

CHBOSHOWERDCMH-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
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

monochlorobenzenes (CHEBI:28555 )
chlorophenylethane (CHEBI:28555 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	3.8e-05 g/L	ALOGPS
logP	5.89	ALOGPS
logP	5.56	ChemAxon
logS	-6.9	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	74.86 m³·mol⁻¹	ChemAxon
Polarizability	28.33 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0090000000-9feb4dd045bb020926c9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0090000000-e953c469c42ef66e6bb1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01ot-1980000000-c0c899c73aea84ca8169	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0090000000-600bde61d6ed418cc072	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001j-0090000000-f48af438adb14e81d505	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03dj-1970000000-d768ce400d3b75c1a352	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
1873.0 Log mg/kg [1100:3300]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	Not Available
CEDs000506	Antennas?Antennas, commonly used in communication technologies, can be a source of synthetic chemical contamination through the materials and coatings used in their construction.	Electrical & Electronic Equipment	PubChem
CEDs000511	Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.	Electrical & Electronic Equipment	PubChem
CEDs000517	Electric Switches?Electric switches, integral components in numerous devices, can be a source of synthetic chemical contamination due to the materials and manufacturing processes involved in their production.	Electrical & Electronic Equipment	PubChem
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	PubChem
CEDs000525	Line Transmission Systems?Line Transmission Systems, commonly used for the distribution of electrical energy, can be a source of synthetic chemical contamination through the insulation materials and coatings utilized in their construction.	Electrical & Electronic Equipment	PubChem
CEDs000528	Microphones?Microphones, as components in various electronic devices, can be sources of synthetic chemical contamination due to the materials used in their construction.	Electrical & Electronic Equipment	PubChem
CEDs000530	Radio Transmission Systems?Radio transmission systems utilize a variety of synthetic chemicals in their manufacturing and maintenance processes.	Electrical & Electronic Equipment	PubChem
CEDs000537	Television Systems?Television systems can be a source of synthetic chemical contamination due to the various materials and components used in their manufacture and operation.	Electrical & Electronic Equipment	PubChem
CEDs000539	Video Games?Video games, through their production and disposal processes, can be a source of synthetic chemical contamination.	Electrical & Electronic Equipment	PubChem
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	PubChem
CEDs000688	Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.	Building & Construction	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000734	Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.	Building & Construction	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	PubChem
CEDs000743	Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.	Wastewater, sanitation & biosolids	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Phospholipase A and acyltransferase 4	Q9UL19	Humans	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.244 Low confidence Statistical Significance 0.0126 Supporting Reference Compounds 1 E-value 98.4014
Click to view 3D structure	Phospholipase A and acyltransferase 5	Q96KN8	Humans	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.244 Low confidence Statistical Significance 0.0126 Supporting Reference Compounds 1 E-value 98.4014
Click to view 3D structure	Phospholipase A and acyltransferase 3	P53816	Humans	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.244 Low confidence Statistical Significance 0.0126 Supporting Reference Compounds 1 E-value 98.4014
Click to view 3D structure	Phospholipase A and acyltransferase 2	Q9NWW9	Humans	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.244 Low confidence Statistical Significance 0.0126 Supporting Reference Compounds 1 E-value 98.4014
Click to view 3D structure	Aromatase	P22443	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.387 Statistical Significance 1.90e-04 Supporting Reference Compounds 7 E-value 1.47914
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	Prediction Confidence Score 0.364 Applicability Domain 0.4 Statistical Significance 0.0105 Supporting Reference Compounds 506 E-value 82.0531
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	Prediction Confidence Score 0.344 Applicability Domain 0.4 Statistical Significance 0.0227 Supporting Reference Compounds 593 E-value 176.562
Click to view 3D structure	Sodium-dependent dopamine transporter	P23977	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.312 Applicability Domain 0.4 Statistical Significance 0.0153 Supporting Reference Compounds 203 E-value 119.421
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.307 Applicability Domain 0.4 Statistical Significance 0.027 Supporting Reference Compounds 297 E-value 210.349
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	Prediction Confidence Score 0.306 Applicability Domain 0.359 Statistical Significance 0.032 Supporting Reference Compounds 451 E-value 249.118
Click to view 3D structure	Histamine H1 receptor	P35367	Humans	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.359 Statistical Significance 0.0502 Supporting Reference Compounds 507 E-value 390.492
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.285 Applicability Domain 0.387 Statistical Significance 0.165 Supporting Reference Compounds 1130 E-value 1284.59
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.359 Statistical Significance 0.1583 Supporting Reference Compounds 955 E-value 1232.28
Click to view 3D structure	Transporter	Q63380	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.272 Applicability Domain 0.4 Statistical Significance 0.0086 Supporting Reference Compounds 54 E-value 66.8725
Click to view 3D structure	Superoxide dismutase [Cu-Zn]	P00441	Humans	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.27 Low confidence Statistical Significance 7.60e-04 Supporting Reference Compounds 1 E-value 5.91654
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.359 Statistical Significance 0.0972 Supporting Reference Compounds 487 E-value 756.928
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.359 Statistical Significance 0.1419 Supporting Reference Compounds 562 E-value 1104.45
Click to view 3D structure	Glutamate (NMDA) receptor subunit zeta 1	O19067	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.261 Applicability Domain 0.261 Low confidence Statistical Significance 0.0033 Supporting Reference Compounds 2 E-value 25.7681
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.293 Low confidence Statistical Significance 0.2049 Supporting Reference Compounds 861 E-value 1594.97
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.359 Statistical Significance 0.5445 Supporting Reference Compounds 1498 E-value 4239.28
Click to view 3D structure	Histamine H1 receptor	P31390	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.359 Statistical Significance 0.0288 Supporting Reference Compounds 63 E-value 224.361
Click to view 3D structure	Aromatase	P11511	Humans	Predicted (SEA)	Prediction Confidence Score 0.248 Applicability Domain 0.387 Statistical Significance 0.0334 Supporting Reference Compounds 127 E-value 260.328
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.248 Applicability Domain 0.293 Low confidence Statistical Significance 0.3231 Supporting Reference Compounds 1103 E-value 2515.23
Click to view 3D structure	Alpha-2B adrenergic receptor	P18089	Humans	Predicted (SEA)	Prediction Confidence Score 0.248 Applicability Domain 0.359 Statistical Significance 0.1271 Supporting Reference Compounds 340 E-value 989.308
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.271 Low confidence Statistical Significance 0.6166 Supporting Reference Compounds 1538 E-value 4800.03