Standard Compound Records

Database Entry: cq_03811

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:1,1-Dichloro-2,2-bis(4'-chlorophenyl)ethane;DDD;Dichlorodiphenyldichloroethane
Synonyms:1,1-Dichloro-2,2-bis(4'-chlorophenyl)ethane;DDD;Dichlorodiphenyldichloroethane;1,1-Bis(4-chlorophenyl)-2,2-dichloroethane;1,1-Bis(p-chlorophenyl)-2,2-dichloroethane;1,1-Dichloor-2,2-bis(4-chloor fenyl)-ethaan [Dutch];1,1-Dichlor-2,2-bis(4-chlor-phenyl)-aethan [German];1,1-Dichloro-2,2-bis(4-chlorophenyl)-ethane [French];1,1-Dichloro-2,2-bis(4-chlorophenyl)ethane;1,1-Dichloro-2,2-bis(p-chlorophenyl)ethane;1,1-Dichloro-2,2-bis(parachlorophenyl)ethane;1,1-Dichloro-2,2-di(4-chlorophenyl)ethane;1,1-Dicloro-2,2-bis(4-cloro-fenil)-etano [Italian];2,2-Bis(4-chlorophenyl)-1,1-dichloroethane;2,2-Bis(p-chlorophenyl)-1,1-dichloroethane;4,4'-DDD;4-05-00-01884 (Beilstein Handbook Reference);72-54-8;AI3-04225;BRN 1914072;Benzene, 1,1'-(2,2-dichloroethylidene)bis(4-chloro-;Benzene, 1,1'-(2,2-dichloroethylidene)bis(4-chloro- (9CI);CCRIS 573;Caswell No. 307;DDD, p,p'-;Dichlorodiphenyl dichloroethane;Dilene;EINECS 200-783-0;ENT 4,225;EPA Pesticide Chemical Code 029101;Ethane, 1,1-dichloro-2,2-bis(p-chlorophenyl)-;HSDB 285;ME-1700;Me-700;NCI-C00475;NSC 8941;OMS 1078;RCRA waste no. U060;RCRA waste number U060;Rhothane;Rhothane D-3;Rothane;TDE;Tetrachlorodiphenylethane;p,p'-DDD;p,p'-Dichlorodiphenyl-2,2-dichloroethylene;p,p'-Dichlorodiphenyldichloroethane;p,p'-TDE;1-chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene;1,1-Dichloro-2,2-bis(4'-chlorophenyl)ethane (DDD);1,1'-(2,2-dichloroethylidene)bis[4-chlorobenzene];2,2-bis-(4-chlorophenyl)-1,1-dichloroethane;4,4-DDD;Dichloro-2,2-bis(p-chlorophenyl)ethane;p,p'-Dichlorodiphenyl dichloroethane
Molecular Weight:320.0412
Formula:C14H10Cl4
CAS:72-54-8
Isomeric SMILES:C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl
Canonical SMILES:C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl
InChI:InChI=1/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H
Experimental Water Solubility:0.09 mg/L [BIGGAR,JW & RIGGS,RI (1974)]
Predicted Water Solubility:0.001 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):6.02 [SANGSTER (1994)]
Predicted LogP(octanol-water):6.15 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C06636
PubChem SID:149233
PubChem CID:6294
ChemIDplus:000072548
CHEBI:27841
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0505|
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C319815,25,511129.5N_AN_AN_A
2C320816,25,621129.5N_AN_AN_A
3C321817,26,731129.5N_AN_AN_A
4C322818,26,841129.5N_AN_AN_A
5C315719,23,155129.5N_AN_AN_A
6C316720,23,265129.5N_AN_AN_A
7C317721,24,375129.5N_AN_AN_A
8C318722,24,485129.5N_AN_AN_A
9C4251019,20,2899141.0N_AN_AN_A
10C4261021,22,28109141.0N_AN_AN_A
11C423915,16,111111132.0N_AN_AN_A
12C424917,18,121211132.0N_AN_AN_A
13C3281225,26,27,10131363.6N_AN_AN_A
14C3271128,13,14,9141474.1N_AN_AN_A
15Cl115231515N_AN_AN_AN_A
16Cl125241615N_AN_AN_AN_A
17Cl136271717N_AN_AN_AN_A
18Cl146271817N_AN_AN_AN_A
19H10428N_AN_A4.68N_AN_AN_A
20H9327N_AN_A6.22N_AN_AN_A
21H5219N_AN_A7.06N_AN_AN_A
22H6220N_AN_A7.06N_AN_AN_A
23H7221N_AN_A7.06N_AN_AN_A
24H8222N_AN_A7.06N_AN_AN_A
25H1115N_AN_A7.22N_AN_AN_A
26H2116N_AN_A7.22N_AN_AN_A
27H3117N_AN_A7.22N_AN_AN_A
28H4118N_AN_A7.22N_AN_AN_A

Mass Spectra related

C12N14 Mass data:317.953661161
C13N14 Mass data:332.00062889
C12N15 Mass data:317.953661161
C13N15 Mass data:332.00062889

Miscellanea

Order_Status:DONE
Organism:map; ko
Location:Fridge C UW Box 5 A6
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: