Standard Compound Records

Database Entry: cq_02674

2D-Structure

3D-Structure

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Basic Information

Name:1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane;1,1,1-Trichloro-2,2-bis-(4'-chlorophenyl)ethane;DDT
Synonyms:1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane;1,1,1-Trichloro-2,2-bis-(4'-chlorophenyl)ethane;DDT;1,1'-(2,2,2-Trichloroethylidene)bis(4-chlorobenzene);1,1,1-Trichloor-2,2-bis(4-chloor fenyl)-ethaan [Dutch];1,1,1-Trichlor-2,2-bis(4-chlor-phenyl)-aethan [German];1,1,1-Trichloro-2,2-bis(4,4'-dichlorodiphenyl)ethane;1,1,1-Trichloro-2,2-bis(p-chlorophenyl)ethane;1,1,1-Trichloro-2,2-di(4-chlorophenyl)-ethane;1,1,1-Tricloro-2,2-bis(4-cloro-fenil)-etano [Italian];1,1,1-Tricloro-2,2-bis(4-cloro-fenyl)-etano [Italian];1,1-Bis-(p-chlorophenyl)-2,2,2-trichloroethane;2,2-Bis(p-chlorophenyl)-1,1,1-trichloroethane;4,4'-DDT;4,4'-Dichlorodiphenyltrichloroethane;4-05-00-01885 (Beilstein Handbook Reference);50-29-3;AI3-01506;Aavero-extra;Agritan;Anofex;Arkotine;Azotox M 33;BRN 1882657;Benzene, 1,1'-(2,2,2-trichloroethylidene)bis(4-chloro-;Benzochloryl;Bosan Supra;Bovidermol;CCRIS 194;Caswell No. 308;Chlofenotan;Chlorophenothan;Chlorophenothane;Chlorophenothanum;Chlorophenothanum technicum;Chlorophenotoxum;Chlorphenothan;Chlorphenotoxum;Citox;Clofenotane;Clofenotane technique;Clofenotano [INN-Spanish];Clofenotanum [INN-Latin];D.D.T. technique;DDT 50 WP;DDT [BSI:ISO];DDT and metabolites;DDT, p,p'-;Deoval;Detox;Detox (pesticide);Detoxan;Dibovin;Dichlorodiphenyltrichloroethane;Dicophane;Didigam;Didimac;Dodat;Dykol;EINECS 200-024-3;ENT 1,506;EPA Pesticide Chemical Code 029201;Estonate;Ethane, 1,1,1-trichloro-2,2-bis(4-chlorophenyl)-;Ethane, 1,1,1-trichloro-2,2-bis(p-chlorophenyl)-;Genitox;Gesafid;Gesarol;Guesarol;Gyron;HSDB 200;Hildit;Ivoran;Ixodex;Klorfenoton [Swedish Pharmacopoeia];Kopsol;Mutoxan;NCI-C00464;NSC 8939;Neocid;Neocid (VAN);Neocidol;Neocidol (solid);OMS 0016 [French];OMS 16;PEB1;Parachlorocidum;Pentachlorin;Pentech;Penticidum;RCRA waste no. U061;RCRA waste number U061;Rukseam;Santobane;Tafidex;Trichlorobis(4-chlorophenyl)ethane;Zerdane;alpha,alpha-Bis(p-chlorophenyl)-beta,beta,beta-trichloroethane;p'-Zeidane [France];p,p'-DDT;p,p'-Dichlorodiphenyltrichloroethane;1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene;1,1,1-Trichloro-2,2-bis-(4'-chlorophenyl)ethane (DDT);1,1'-(2,2,2-trichloroethylidene)bis[4-chlorobenzene];1,1,1-Trichlorobis(chlorophenyl)ethane;1,1-bis(p-chlorophenyl)-2,2,2-trichloroethane;alpha,alpha-bis(p-chlorophenyl)-beta,beta,beta-trichlorethane;azotox;Bis(p-chlorophenyl)-2,2,2-trichloroethane;dedelo;dibovan;diphenyltrichloroethane;DNSBP;Gesapon;Gesarex;Geusapon;guesapon;havero-extra;micro ddt 75;mutoxin;para,para'-DDT;ppzeidan;R50;tech ddt;Trichloro-2,2-bis(p-chlorophenyl)ethane;zeidane
Molecular Weight:354.48626
Formula:C14H9Cl5
CAS:50-29-3
Isomeric SMILES:C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl
Canonical SMILES:C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl
InChI:InChI=1/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
Experimental Water Solubility:0.0055 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:0.001 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):6.91 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):6.29 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C04623
PubChem SID:148537
PubChem CID:3036
ChemIDplus:000050293
CHEBI:16130
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0384|
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C319715,25,511129.5N_AN_A131.3
2C320716,25,621129.5N_AN_A131.3
3C321717,26,731129.5N_AN_A131.3
4C322718,26,841129.5N_AN_A131.3
5C315619,23,155129.5N_AN_A128.5
6C316620,23,265129.5N_AN_A128.5
7C317621,24,375129.5N_AN_A128.5
8C318622,24,485129.5N_AN_A128.5
9C425919,20,2899141.0N_AN_A136.2
10C426921,22,28109141.0N_AN_A136.2
11C423815,16,101111132.0N_AN_A134.2
12C424817,18,111211132.0N_AN_A134.2
13C3281125,26,27,9131369.7N_AN_A69.8
14C4271028,12,13,141414101.5N_AN_A100.9
15Cl104231515N_AN_AN_AN_A
16Cl114241615N_AN_AN_AN_A
17Cl125271717N_AN_AN_AN_A
18Cl135271817N_AN_AN_AN_A
19Cl145271917N_AN_AN_AN_A
20H9328N_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:351.914688839
C13N14 Mass data:365.961656568
C12N15 Mass data:351.914688839
C13N15 Mass data:365.961656568

Miscellanea

Order_Status:DONE
Organism:ago; ana; ath; bce; bcl; bcz; bja; bld; bli; bsu; btk; ddha; dfru; dkla; dkwa; dmgr; dncr; dyli; egma; elco; emtr; eosa; epta; esbi; esof; estu; etae; gvi; hsa; map; mlo; mmu; nph; oih; pma; pmm; pmt; pub; rba; rpa; sil; sme; syw; tth; vfi; azo; bma; bpm; bps; bte; btl; fal; gfo; hwa; ko; mav; msm; pmi; rde; ret; rme; sru; sye; afm; bbt; bra; cfa; dcin; dtni; fps; llm; syr; syx
Location:Fridge C UW Box 4 A7
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: drug