DDE (CHEBI:16598)

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CHEBI:16598 - DDE

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ChEBI Name	DDE

ChEBI ID	CHEBI:16598

Definition	A chlorophenylethylene that is ethylene substituted by two 4-chlorophenyl groups at position 1 and two chlorine atoms at position 2.

Stars	This entity has been manually annotated by the ChEBI Team.

Submitter	Doug Howe

Secondary ChEBI IDs	CHEBI:474, CHEBI:195494, CHEBI:11130, CHEBI:18851

Supplier Information	ChemicalBook:CB2399410, eMolecules:493879, Selleckchem:Rhein-Monorhein, ZINC000004098704

Download	Molfile XML SDF

more structures >>

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The Resolver thinks Mol

6WS - Ideal conformer

Mrv1927 08042314373D

starting HoverWatcher_5

Time for openFile(6WS - Ideal conformer

Mrv1927 08042314373D

26 27 0 0 0 0 999 V2000

-5.1860 2.1830 -0.0580 Cl 0 0 0 0 0 0 0 0 0 0 0 0

-3.6820 1.3150 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0

-3.3500 0.5310 1.0510 C 0 0 0 0 0 0 0 0 0 0 0 0

-2.1560 -0.1600 1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.2840 -0.0690 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0

0.0000 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0

1.2840 -0.0690 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0

1.6250 0.7180 1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0

2.8210 1.4050 1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0

3.6820 1.3150 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0

5.1860 2.1820 0.0580 Cl 0 0 0 0 0 0 0 0 0 0 0 0

3.3480 0.5350 -1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0

2.1560 -0.1610 -1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0

0.0000 -2.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0

1.5030 -3.0200 0.0170 Cl 0 0 0 0 0 0 0 0 0 0 0 0

-1.5030 -3.0200 -0.0160 Cl 0 0 0 0 0 0 0 0 0 0 0 0

-1.6230 0.7220 -1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0

-2.8220 1.4050 -1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0

-4.0270 0.4610 1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.8980 -0.7710 1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0

0.9540 0.7890 1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0

3.0870 2.0150 1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0

4.0230 0.4680 -1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0

1.8980 -0.7720 -1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.9500 0.7960 -1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0

-3.0850 2.0170 -1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0

15 14 1 0 0 0 0

16 14 1 0 0 0 0

14 6 2 0 0 0 0

6 5 1 0 0 0 0

6 7 1 0 0 0 0

5 4 2 0 0 0 0

5 17 1 0 0 0 0

4 3 1 0 0 0 0

8 7 2 0 0 0 0

8 9 1 0 0 0 0

17 18 2 0 0 0 0

3 2 2 0 0 0 0

7 13 1 0 0 0 0

18 2 1 0 0 0 0

2 1 1 0 0 0 0

9 10 2 0 0 0 0

13 12 2 0 0 0 0

10 12 1 0 0 0 0

10 11 1 0 0 0 0

3 19 1 0 0 0 0

4 20 1 0 0 0 0

8 21 1 0 0 0 0

9 22 1 0 0 0 0

12 23 1 0 0 0 0

13 24 1 0 0 0 0

17 25 1 0 0 0 0

18 26 1 0 0 0 0

M END): 19 ms

reading 26 atoms

ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false

1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.

Default Van der Waals type for model set to Babel

26 atoms created

ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation

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Jmol script terminated

Molfile expand

Wikipedia	License
[object Object]
Read full article at Wikipedia

Formula

C14H8Cl4

Net Charge

Average Mass

318.020

Monoisotopic Mass

315.93801

InChI

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

InChIKey

UCNVFOCBFJOQAL-UHFFFAOYSA-N

SMILES

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

Roles Classification
Chemical Role(s):	persistent organic pollutant Any environmental contaminant that is resistant to environmental degradation through photolytic, biological or chemical processes. Such substances can have significant impact on health and the environment, as they persist in the environment, bioaccumulate in animal tissue and so biomagnify in food chains.

Biological Role(s):	human xenobiotic metabolite Any human metabolite produced by metabolism of a xenobiotic compound in humans.

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	DDE (CHEBI:16598) has role human xenobiotic metabolite (CHEBI:76967) DDE (CHEBI:16598) has role persistent organic pollutant (CHEBI:77853) DDE (CHEBI:16598) is a chlorophenylethylene (CHEBI:23155) DDE (CHEBI:16598) is a monochlorobenzenes (CHEBI:83403)

IUPAC Name

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

Synonyms	Sources
1,1'-(2,2-dichloroethene-1,1-diyl)bis(4-chlorobenzene)	IUPAC
1,1-bis-(4-chlorophenyl)-2,2-dichloroethene	ChEBI
1,1-dichloro-2,2-bis(4'-chlorophenyl)ethylene	ChEBI
1,1-Dichloro-2,2-bis(4'-chlorophenyl)ethylene	KEGG COMPOUND
1,1-Dichloro-2,2-bis(4-chlorophenyl)ethylene	KEGG COMPOUND
1,1-dichloro-2,2-bis(4-chlorophenyl)ethylene	UniProt
2,2'-bis(4-chlorophenyl)-1,1-dichloroethylene	SUBMITTER
4,4'-DDE	ChemIDplus
DDE	KEGG COMPOUND
p,p'-(Dichlorodiphenyl)-2,2-dichloroethylene	ChemIDplus
p,p'-DDE	ChemIDplus

Manual Xrefs	Databases
6WS	PDBeChem
c0406	UM-BBD
C04596	KEGG COMPOUND
DICHLOROBIS-CPD	MetaCyc
Dichlorodiphenyldichloroethylene	Wikipedia
FDB097419	FooDB
HMDB0304759	HMDB
View more database links

Registry Numbers	Types	Sources
1913355	Reaxys Registry Number	Reaxys
72-55-9	CAS Registry Number	KEGG COMPOUND
72-55-9	CAS Registry Number	NIST Chemistry WebBook
72-55-9	CAS Registry Number	ChemIDplus

Citations	Types	Sources
11513126	PubMed citation	Europe PMC
15070871	PubMed citation	Europe PMC
15710169	PubMed citation	Europe PMC
20368122	PubMed citation	SUBMITTER
22142728	PubMed citation	Europe PMC
23415487	PubMed citation	Europe PMC
24328540	PubMed citation	Europe PMC
28042045	PubMed citation	Europe PMC
31792309	PubMed citation	Europe PMC
32393266	PubMed citation	Europe PMC
33287856	PubMed citation	Europe PMC
33756427	PubMed citation	Europe PMC
35623197	PubMed citation	Europe PMC
37236336	PubMed citation	Europe PMC
PMC7208238	PubMed Central citation	Europe PMC

Last Modified

04 August 2023

CHEBI:16598 - DDE

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