2,4'-DDE (CED0019213)

Record Information

Version

1.0

Creation Date

2016-05-19 02:31:17 UTC

Update Date

2026-08-19 08:19:49 UTC

SynCED ID

CED0019213

Secondary Accession Numbers

CHEM007873

Identification

Common Name

2,4'-DDE

Class

Small Molecule

Description

2,4'-DDE is an organic compound with the formula C14H8Cl4 and an average molecular weight of 318.02 g/mol. 2,4'-DDE belongs to the diphenylmethanes, a subclass of benzene and substituted derivatives within the organic compounds. It is categorized under the superclass of benzenoids. This substance has been found in or released from food contact materials used in food, food processing, and cookware. Recorded routes of exposure include oral, inhalation, and touch.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,1-Dichloro-2-(O-chlorophenyl)-2-(p-chlorophenyl)ethylene	Kegg
2,4'-DDE	Kegg
O,P'-dde	Kegg
2,2-(2-Chlorophenyl-4'-chlorophenyl)-1,1-dichloroethene	MeSH
1-Chloro-2-(2,2-dichloro-1-(4-chlorophenyl)vinyl)benzene	MeSH

Chemical Formula

C₁₄H₈Cl₄

Average Molecular Mass

318.020 g/mol

Monoisotopic Mass

315.938 g/mol

CAS Registry Number

3424-82-6

IUPAC Name

1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]benzene

Traditional Name

1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]benzene

SMILES

ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl

InChI Identifier

InChI=1S/C14H8Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8H

InChI Key

ZDYJWDIWLRZXDB-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
Ketene acetal or derivatives
Chloroalkene
Haloalkene
Vinyl halide
Vinyl chloride
Hydrocarbon derivative
Organochloride
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

diarylmethane (CHEBI:34211 )

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

metabolite (PMC1298333 )?A chemical produced during metabolism process, as an intermediate or end-product
xenoestrogen (PMC1298333 )?

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	4.5e-05 g/L	ALOGPS
logP	6.44	ALOGPS
logP	6.11	ChemAxon
logS	-6.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	99.31 m³·mol⁻¹	ChemAxon
Polarizability	30.31 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0009000000-2ea30235bcd3399b2078	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0009000000-f0dc9c82c3a99d811eca	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-3198000000-4bd6027ac1fd419248d1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0009000000-0b091b09ac6c6d25a3ac	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0009000000-0b091b09ac6c6d25a3ac	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0059000000-d632ccf2eb2e558977e0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0009000000-e79107c176e5cc237cb9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0039000000-98fdf23972e3980a963b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f89-0090000000-446f64e2505bb2d34f6a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0009000000-71fa56931a72ac866267	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0019000000-15ca5b851ceb6a12a106	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fwc-3291000000-5aab704549f524b2a1e5	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
1028.0 Log mg/kg [580:1800]	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
cancer	Elevated in Blood In	Not Available	Cancer is a group of diseases involving abnormal cell growth with the potential to invade or spread to other parts of the body. Possible signs and symptoms include a lump, abnormal bleeding, prolonged cough, unexplained weight loss, and a change in bowel movements. There are over 100 types of cancers affect humans. The risk of developing certain cancers can be reduced by not smoking, maintaining a healthy weight, not drinking too much alcohol, eating plenty of vegetables, fruits and whole grains, vaccination against certain infectious diseases, not eating too much processed and red meat and avoiding too much sunlight exposure. Cancer is often treated with some combination of radiation therapy, surgery, chemotherapy and targeted therapy. The majority of cancers, some 90–95% of cases, are due to genetic mutations from environmental and lifestyle factors. The remaining 5–10% are due to inherited genetics.	PMC6283632

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000070	Stormwater runoff?Stormwater runoff refers to the flow of rainwater or melted snow that does not soak into the ground and instead collects pollutants as it travels over impervious surfaces such as roads and parking lots.	Automotive & urban infrastructure	PubChem
CEDs000494	Food contact materials?Food contact materials refer to substances and products that are intended to come into contact with food during processing, packaging, or preparation.	Food, food processing & cookware	Not Available
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
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
CEDs00872	Field Soil	Agriculture & land management	PMC11189973
CEDs01153	Breast Milk	Food, food processing & cookware	PMC6150713
CEDs01237	Fish Muscle	Food, food processing & cookware	PMC4475238
CEDs02255	Water	Aquatic systems & sediments	PMC3515910
CEDs02264	Sediment	Aquatic systems & sediments	PMC10308819 , PMC10308819
CEDs02590	Dust	Air, dust & atmospheric transport	PMC6150713
CEDs02595	Particulate Phase	Air, dust & atmospheric transport	PMC10209013

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	Heat shock factor protein 1	P38532	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.272 Applicability Domain 0.31 Statistical Significance 0.0271 Supporting Reference Compounds 166 E-value 211.127
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.296 Low confidence Statistical Significance 0.0842 Supporting Reference Compounds 425 E-value 655.88
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.316 Statistical Significance 0.2081 Supporting Reference Compounds 506 E-value 1619.81
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.316 Statistical Significance 0.2785 Supporting Reference Compounds 686 E-value 2168.1
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.316 Statistical Significance 0.2304 Supporting Reference Compounds 593 E-value 1793.65
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.316 Statistical Significance 0.2028 Supporting Reference Compounds 536 E-value 1578.78
Click to view 3D structure	Protective antigen	P13423	Bacillus anthracis	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.244 Low confidence Statistical Significance 0.0117 Supporting Reference Compounds 1 E-value 91.4728
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.26 Low confidence Statistical Significance 0.128 Supporting Reference Compounds 296 E-value 996.392
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.316 Statistical Significance 0.2078 Supporting Reference Compounds 451 E-value 1617.63
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.255 Low confidence Statistical Significance 0.3258 Supporting Reference Compounds 861 E-value 2536.48
Click to view 3D structure	Signal transduction protein TRAP	Q7A2Q4	Staphylococcus aureus (strain Mu50 / ATCC 700699)	Predicted (SEA)	Prediction Confidence Score 0.241 Applicability Domain 0.241 Low confidence Statistical Significance 0.0041 Supporting Reference Compounds 1 E-value 31.7625
Click to view 3D structure	Citrate synthase, peroxisomal	P08679	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.45 Statistical Significance 8.50e-04 Supporting Reference Compounds 7 E-value 6.61718
Click to view 3D structure	Adenosine receptor A3	P0DMS8	Humans	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.316 Statistical Significance 0.1757 Supporting Reference Compounds 391 E-value 1368.2
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.255 Low confidence Statistical Significance 0.1392 Supporting Reference Compounds 226 E-value 1083.66
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.255 Low confidence Statistical Significance 0.1394 Supporting Reference Compounds 227 E-value 1085.37
Click to view 3D structure	UDP-N-acetylenolpyruvoylglucosamine reductase	P08373	Escherichia coli (strain K12)	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.289 Low confidence Statistical Significance 0.0014 Supporting Reference Compounds 3 E-value 11.2103
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.3 Statistical Significance 0.7114 Supporting Reference Compounds 1538 E-value 5537.96
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.275 Low confidence Statistical Significance 0.6707 Supporting Reference Compounds 1245 E-value 5221.04
Click to view 3D structure	Mitochondrial import inner membrane translocase subunit TIM23	P32897	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.273 Low confidence Statistical Significance 0.0643 Supporting Reference Compounds 75 E-value 500.259
Click to view 3D structure	Nuclear receptor ROR-gamma	P51449	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.275 Low confidence Statistical Significance 0.0527 Supporting Reference Compounds 102 E-value 410.655
Click to view 3D structure	Phospholipase A and acyltransferase 4	Q9UL19	Humans	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.234 Low confidence Statistical Significance 0.0169 Supporting Reference Compounds 1 E-value 131.721
Click to view 3D structure	Phospholipase A and acyltransferase 5	Q96KN8	Humans	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.234 Low confidence Statistical Significance 0.0169 Supporting Reference Compounds 1 E-value 131.721
Click to view 3D structure	Phospholipase A and acyltransferase 3	P53816	Humans	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.234 Low confidence Statistical Significance 0.0169 Supporting Reference Compounds 1 E-value 131.721
Click to view 3D structure	Phospholipase A and acyltransferase 2	Q9NWW9	Humans	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.234 Low confidence Statistical Significance 0.0169 Supporting Reference Compounds 1 E-value 131.721
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.316 Statistical Significance 0.2807 Supporting Reference Compounds 487 E-value 2184.99
Click to view 3D structure	Estrogen receptor	P03372	Humans	Known	Not Available