Gramatica, P.; Giani, E.; Papa, E. Statistical external validation and consensus modeling: A QSPR case study for Koc prediction. J. Mol. Graph. Model. 2007, 25, 6, 755–766.

643 compounds

ID	Name	Details
1	formaldehyde	View
2	4,4'-DDT	View
3	Benzo[a]pyrene	View
4	4-Methoxyacetanilide	View
5	Trichlorfon	View
6	Dibenz[a,h]anthracene	View
7	Nicotine	View
8	Benzamide	View
9	Fenthion	View
10	Tetrachloromethane	View
11	Parathion(=ethyl parathion)	View
12	3-Methylcholanthrene	View
13	Diethylstilbestrol	View
14	Benzo[a]anthracene	View
15	Urea	View
16	Propyleneglycol	View
17	7,12-Dimethylbenz[a]anthracene	View
18	Lindane	View
19	2,3,4,6-Tetrachlorophenol	View
20	p-(Phenylazo)aniline	View
21	4-Dimethylaminoazobenzene	View
22	2-Phenylethanol	View
23	Dimethoate	View
24	Dieldrin	View
25	Amitrol	View
26	4-Nitrobenzoic acid	View
27	Aniline	View
28	Thioacetamide	View
29	Thiourea	View
30	Dichlorvos	View
31	Carbaryl	View
32	3-Methylphenylurea	View
33	Phenylurea	View
34	Ethanol	View
35	Acetic Acid	View
36	Benzoic Acid	View
37	Methanol	View
38	Trichloromethane	View
39	Hexachloroethane	View
40	1-Propanol	View
41	1-Butanol	View
42	1-Pentanol	View
43	Benzene	View
44	1,1,1-Trichloroethane	View
45	Endrin	View
46	Methoxychlor	View
47	4,4-DDD	View
48	4,4'-DDE	View
49	Methyl bromide	View
50	Dichloromethane	View
51	Ethylene Oxide	View
52	Tribromomethane	View
53	Bromodichloromethane	View
54	1,1-Dichloroethane	View
55	1,1-Dichloroethene	View
56	Trichlorofluoromethane	View
57	Dalapon	View
58	Chloropicrin	View
59	Heptachlor	View
60	Hexachlorocyclopentadiene	View
61	Tribuphos	View
62	Isophorone	View
63	1,2-Dichloropropane	View
64	1,1,2-Trichloroethane	View
65	Trichloroethene	View
66	1,1,2,2-Tetrachloroethane	View
67	Warfarin	View
68	1-Amino-2-methyl-9,10-Anthracenedione	View
69	Pentachloronitrobenzene	View
70	Acenaphthene	View
71	9,10-Anthracenedione	View
72	Diethyl phthalate	View
73	Diisobutyl phthalate	View
74	Di-n-butyl phthalate	View
75	Di-n-hexyl phthalate	View
76	Phenanthrene	View
77	Benzo[f]quinoline	View
78	Pentabromoethylbenzene	View
79	Fenac	View
80	1,3-Isobenzofurandione	View
81	n-Butyl benzyl phthalate	View
82	2-Butoxy-2-oxoethyl butyl phthalate	View
83	N-Nitrosodiphenylamine	View
84	Azinphos methyl	View
85	Fluorene	View
86	Carbazole	View
87	1-Naphthalene acetamide	View
88	1-Naphthalene acetic acid	View
89	1,2,3-Trichlorobenzene	View
90	Pentachlorophenol	View
91	2,4,6-Trichlorophenol	View
92	2-Nitrophenol	View
93	Dinoseb	View
94	Phthalic acid	View
95	2-Methoxyphenol	View
96	1-Methylnaphthalene	View
97	1-Naphthol	View
98	4,4'-Bis(dimethylamino)benzophenone	View
99	Diphenylmethanol	View
100	1,2-Dimethoxybenzene	View
101	Naphthalene	View
102	Quinoline	View
103	2-Methylnaphthalene	View
104	N,N-Diethyl Aniline	View
105	Methapyrilene	View
106	3,3'-Dichlorobenzidine	View
107	Tetracene	View
108	Biphenyl	View
109	Phenazine	View
110	Benzidine	View
111	4-Acetylbiphenyl	View
112	2-Acetonaphthalene	View
113	Methyl benzoate	View
114	Silvex	View
115	2,4,5-T acid	View
116	Ethyl benzoate	View
117	Phenyl Benzoate	View
118	Ethyl 4-methylbenzoate	View
119	Safrole	View
120	MCPA	View
121	2,4-D acid	View
122	Benzotriazole	View
123	Benzo[b]thiophene	View
124	1,2-Dimethylbenzene	View
125	o-cresol	View
126	2-Chlorotoluene	View
127	1,2-Dichlorobenzene	View
128	2-Chlorophenol	View
129	1,3,4-Trimethylbenzene	View
130	3,4-Dichloroaniline	View
131	3,4-Dichlorophenol	View
132	1,2,4,5-Tetramethylbenzene	View
133	1,2,4,5-Tetrachlorobenzene	View
134	2,4,5-Trichlorophenol	View
135	1,2-Dibromo-3-chloropropane	View
136	3-Trifluoromethylaniline	View
137	alpha-Methylbenzyl alcohol	View
138	Acetophenone	View
139	Nitrobenzene	View
140	Amino-3-nitrobenzene	View
141	Dichloran	View
142	3,5-Dinitrobenzoic acid	View
143	Trinitrobenzol i	View
144	3,4-Dichloronitrobenzene	View
145	m-Dinitrobenzene	View
146	Ethyl 4-nitrobenzoate	View
147	4-Methylbenzoic acid	View
148	4-Hydroxybenzoic Acid	View
149	Amino-4-nitrobenzene	View
150	4-Nitrophenol	View
151	Ethylbenzene	View
152	Styrene	View
153	Benzyl alcohol	View
154	3-Cyanopyridine	View
155	N-methylaniline	View
156	Anisole	View
157	Anilazine	View
158	Chlorpropham	View
159	Fenuron	View
160	4,4'-Methylenebis(N,N-Dimethylaniline)	View
161	4,4'Methylene dianiline	View
162	Diphenyl ether	View
163	Ethyl Phenylacetate	View
164	Ethyl-N-phenylcarbamate	View
165	1,3,5-Triethylbenzene	View
166	Bis(2-ethylhexyl) adipate	View
167	Azobenzene	View
168	Propylbenzene	View
169	2-Pyridineethanol	View
170	Phenylacetic Acid	View
171	Acetanilide	View
172	4-Bromoacetanilide	View
173	n-Butylbenzene i	View
174	Ethyl heptanoate	View
175	Ethyl octanoate	View
176	4-Bromoaniline	View
177	4-Bromophenol	View
178	1,4-Dimethylbenzene	View
179	4-Methylphenol	View
180	1,4-Dichlorobenzene	View
181	4-Chloroaniline	View
182	4-Chlorophenol	View
183	4-Methylaniline	View
184	Epichlorohydrin	View
185	1,2-Dibromoethane	View
186	2-Propenal	View
187	1,2-Dichloroethane	View
188	1,3-Dimethylbenzene	View
189	m-Cresol	View
190	3-Chlorophenol	View
191	3-Methylaniline	View
192	3-Hydroxyphenol	View
193	Bis(2-chloroisopropyl)ether	View
194	1,3,5-Trimethylbenzene	View
195	3,5-Dimethylphenol	View
196	1,3,5-Trichlorobenzene	View
197	Bromobenzene	View
198	Toluene	View
199	Chlorobenzene	View
200	Phenol	View
201	n-Butylamine	View
202	1-Hexanol	View
203	Bis(2-chloroethyl)ether	View
204	1-Heptanol	View
205	1-Octanol	View
206	1-Decanol	View
207	1-Dodecanol	View
208	Propoxur	View
209	2-Chlorophenylurea	View
210	Chlorendic acid	View
211	Endosulfan	View
212	Dicofol	View
213	Fensulfothion	View
214	Aldicarb	View
215	2,3,5,6-Tetrachloronitrobenzene	View
216	Di-2-ethylhexyl phthalate	View
217	bis(n-octyl) Phthalate	View
218	Hexachlorobenzene	View
219	Chloranil	View
220	2,4,6-Trinitrotoluene	View
221	Benzophenone	View
222	2,2'-Biquinoline	View
223	Anthracene	View
224	Dichloroprop	View
225	Ethyl 4-hydroxybenzoate	View
226	Catechol	View
227	1,2,4-Trichlorobenzene	View
228	2,4-Dichlorophenol	View
229	N,N-Dimethylaniline	View
230	Malathion	View
231	3,5-Dinitrobenzamide	View
232	Fenitrothion	View
233	3-Nitroacetanilide	View
234	Simazine	View
235	Diphenylamine	View
236	Propham	View
237	1,2-Diphenylhydrazine	View
238	Maleic hydrazine	View
239	Ethyl hexanoate	View
240	1,4-Dioxane	View
241	Chlorodibromomethane	View
242	Tetrachloroethene	View
243	Dibenzo[a,h]pyrene-7,14-dione	View
244	Pyrene	View
245	Dimethyl phthalate	View
246	Dibenzofuran	View
247	Dibenzothiophene	View
248	Captan	View
249	Folpet	View
250	Chloramben i	View
251	1-Aminonaphthalene	View
252	Thiram	View
253	Propazine	View
254	4,4'-Thiodianiline	View
255	Dicrotophos(cis)	View
256	Hexanoic Acid	View
257	1-Nonanol	View
258	Chlordecone	View
259	Endothal	View
260	Thiabendazole	View
261	2-Benzothiazolethiol	View
262	4-Aminobenzoic acid	View
263	3-Methoxyphenol	View
264	Monuron	View
265	4-Methoxyphenol	View
266	Aziridine	View
267	trans-1,2-Dichloroethene	View
268	Dibenzo[a,i]pyrene	View
269	Benzo[g,h,i]perylene	View
270	Benzo[e]pyrene	View
271	Indeno[1,2,3-cd]pyrene	View
272	7H-Dibenzo[c,g]carbazole	View
273	Perylene	View
274	Benzo[b]fluoranthene	View
275	Fluoranthene	View
276	Benzo[k]fluoranthene	View
277	Acenaphthylene	View
278	Chrysene	View
279	Dibenz[a,j]anthracene	View
280	Benz[a]acridine	View
281	Benzo[a]fluorene	View
282	13H-Dibenzo[a,i]carbazole	View
283	Acridine	View
284	Parathion methyl	View
285	Phorate	View
286	Disulfoton	View
287	Naled	View
288	Oxydemeton-Methyl	View
289	Aldrin	View
290	Bromacil	View
291	Isocil	View
292	alpha-HCH	View
293	beta-HCH	View
294	3-(3-Fluorophenyl)-1,1-dimethylurea	View
295	Diuron	View
296	Linuron	View
297	3-(4-Fluorophenyl)-1,1-dimethylurea	View
298	Diazinon	View
299	trans-Mevinphos	View
300	3-Fluoroacetanilide	View
301	3-Trifluoromethylacetanilide	View
302	4-Fluoroacetanilide	View
303	2,2'-Bipyridine	View
304	Auramine base i	View
305	Indane	View
306	Chlorobenzilate	View
307	1,2,3-Trimethylbenzene	View
308	Pentachloroaniline	View
309	3,4-Dinitrobenzoic Acid	View
310	o-Chloroacetanilide i	View
311	3-Methylacetanilide	View
312	Ethyl pentanoate	View
313	1,3-Dichlorobenzene	View
314	1,3-Dichloropropene	View
315	2,4-Dichloroaniline	View
316	3-Nitrophenol	View
317	Neburon	View
318	Methyl Isothiocyanate	View
319	Ethion	View
320	2,3-Dichlorophenol	View
321	2,3-dimethylnaphthalene	View
322	4-Bromonitrobenzene	View
323	3-(3-Chlorophenyl)-1,1-dimethylurea	View
324	2-Chloroacetanilide i	View
325	3-Chloroacetanilide	View
326	3,5-Dichlorophenol	View
327	Iodobenzene	View
328	Dibromodichloromethane	View
329	Trichloroacetamide	View
330	Methyl-urea	View
331	2,6-Dichloroaniline	View
332	Pentachlorobenzene	View
333	3,4,5-Trichlorophenol	View
334	2-Chlorobenzamide	View
335	2-Nitrobenzamide	View
336	N,N-Dimethylbenzamide	View
337	2-Aminoanthracene	View
338	N-Methylbenzamide	View
339	Ethyl 3,5-dinitrobenzoate	View
340	3,5-Dinitroaniline	View
341	4-Methylbenzamide	View
342	4-Nitrobenzamide	View
343	3-Bromoacetanilide	View
344	4-Ethyltoluene	View
345	3,5-Dichloroaniline	View
346	1,1,1,2-Tetrachloroethane	View
347	Tetrachlorophthalic acid i	View
348	1,2,3,4-Tetrachlorobenzene	View
349	2,3,4-Trichloroaniline	View
350	2,3,4,5-Tetrachloroaniline	View
351	1,2,3,5-Tetrachlorobenzene	View
352	3-Nitrobenzamide	View
353	Pentafluorophenyl methyl sulfone	View
354	2-Fluorophenylurea	View
355	4-Fluorophenylurea	View
356	Simatone	View
357	N,N-Diethylacetamide i	View
358	2,3,5-Trimethylphenol	View
359	Propanil	View
360	Anthracene-9-carboxylic acid	View
361	Phosmet	View
362	Bensulide	View
363	EPTC	View
364	3-Fluorophenylurea	View
365	9-Methylanthracene	View
366	9-Acetylanthracene	View
367	Carbophenothion	View
368	Cyclohexylbenzene	View
369	Ametryn	View
370	1-Phenylazo-2-naphthalenol	View
371	2,3,4,5-Tetrachloronitrobenzene	View
372	Terbutryn	View
373	3-Phenyl-1-cyclohexylurea	View
374	Demeton-S-methyl	View
375	2,3,5-Trichlorophenol	View
376	2-Ethylnaphthalene	View
377	Fonofos	View
378	Methidathion	View
379	Carbophenothion-methyl	View
380	Diphenamid	View
381	Stirofos	View
382	3-Phenyl-1-methylurea	View
383	Heptachlor epoxide	View
384	Pebulate	View
385	1-Ethylnaphthalene	View
386	Butyranilide	View
387	Cycloate	View
388	Dichlobenil	View
389	Tetrachlorocatechol	View
390	9-Anthracenemethanol	View
391	5-Indanol	View
392	Butyl-N-phenylcarbamate	View
393	Carbofuran	View
394	Trifluralin	View
395	Atratone	View
396	Prometon	View
397	N,N'-Diethylhydrazine	View
398	Aldicarb sulfoxide	View
399	Aldicarb sulfone (=aldoxycarb)	View
400	Bromoxynil	View
401	Bromoxynil octanoate	View
402	Pyrazon	View
403	Monolinuron	View
404	Diamidafos	View
405	Nitrofen	View
406	Chlornitrofen	View
407	Dimethyl 2,3,5,6-Tetrachloroterephthalate	View
408	Benfluralin	View
409	Chlorothalonil	View
410	Atrazine	View
411	Ipazine	View
412	Trietazine	View
413	Dicamba	View
414	Picloram	View
415	Chlorthiamid	View
416	Propachlor	View
417	Methyl 3,4-dichlorophenylcarbamate	View
418	Vernolate	View
419	Nitrapyrin	View
420	Methyl N-phenylcarbamate i	View
421	Chlorbufam	View
422	4-Bromophenylurea	View
423	3-Chlorophenylurea	View
424	Chloroxuron	View
425	Siduron	View
426	Butylate	View
427	2,6-Dichlorobenzamide	View
428	Methiocarb	View
429	4,4'-Dichlorobiphenyl	View
430	2-Chlorobiphenyl	View
431	3-Chlorobiphenyl	View
432	2,6-dinitro-N-(n-propyl)-alpha, alpha, alpha-trifluoro-p-toluidine	View
433	EPN	View
434	Ethyl 1-naphthaleneacetate	View
435	2,3,5,6-Tetrachloroterephthalic acid	View
436	3,4-Dichloroacetanilide	View
437	Hydroxyatrazine	View
438	Fluometuron	View
439	Molinate	View
440	Octachloronaphthalene	View
441	Diallate	View
442	Triallate	View
443	Pentanochlor	View
444	Phosalone	View
445	Propargite	View
446	3,4-Dichlorophenylurea	View
447	Mirex	View
448	Xylylcarb i	View
449	Benzaloxime-N-methylcarbamate i	View
450	Oxythioquinox	View
451	Tetrachloroguaiacol	View
452	Etridiazole	View
453	6-Aminochrysene	View
454	4,5,6-Trichloroguaiacol	View
455	1,4-Dichloro-2,5-dimethoxybenzene	View
456	Trimethacarb i	View
457	Chlorpyrifos	View
458	Captafol	View
459	Clopidol	View
460	3-Bromophenylurea	View
461	Metobromuron	View
462	Fensulfothion sulfide	View
463	Tetrapropyl dithiopyrophosphate	View
464	Asulam	View
465	Temephos	View
466	Pipron	View
467	2,3,5,6-Tetrachloroaniline	View
468	3-(3,4-Dichlorophenyl)-1-methylurea	View
469	4-Biphenylmethanol	View
470	TEDP	View
471	Fenobucarb	View
472	Metizolin	View
473	Methyl N-(3-chlorophenyl)carbamate i	View
474	Dipropetryn	View
475	6-Chloropicolinic acid	View
476	Nitralin	View
477	1-Naphthalenemethanol	View
478	Carboxin	View
479	Oxycarboxin	View
480	3-Chloro-4-methoxyaniline	View
481	Propyl-N-phenylcarbamate	View
482	Chlorpyrifos methyl	View
483	Terbacil	View
484	Terbuthylazine	View
485	Bis(2-ethylhexyl) terephthalate	View
486	3,5,6-trichloro-2-pyridinol	View
487	Monocrotophos	View
488	3-Methyl-4-bromoaniline	View
489	2,4,4'-Trichlorobiphenyl	View
490	3'-Chloro-4'-methoxyacetanilide	View
491	Mecoprop	View
492	Pyroxychlor	View
493	3-(4-Methylphenyl)-1,1-dimethylurea	View
494	3-(4-Methoxyphenyl)-1,1-dimethylurea	View
495	Chloramben methyl	View
496	Prometryn	View
497	Crotoxyphos(trans)	View
498	Mevinphos(cis)	View
499	Toxaphene	View
500	trans-1,3-Dichloropropene	View
501	Methamidophos	View
502	Terbufos sulfoxide	View
503	Carbendazim (MBC)	View
504	Ancymidol	View
505	2,2'-Dichlorobiphenyl	View
506	Terbufos	View
507	3-Trifluoromethylphenylurea	View
508	3-Phenyl-1-cyclopropylurea	View
509	3-Phenyl-1-cyclopentylurea	View
510	Phosphamidon	View
511	Ethoprophos	View
512	Chlorbromuron	View
513	Desmedipham	View
514	Phenmedipham	View
515	Fensulfothion sulfone	View
516	Napropamide	View
517	Chlorotoluron	View
518	2,2',6,6'-Tetrachlorobiphenyl	View
519	Alachlor	View
520	Methomyl	View
521	Benomyl	View
522	Methyl N-(3,4-dichlorophenyl)carbamate i	View
523	Methabenzthiazuron	View
524	Chlorfenvinphos(trans)	View
525	Chlorfenvinphos(cis)	View
526	Oryzalin	View
527	Oxadiazon	View
528	Metoxuron	View
529	Methazole	View
530	3-(3-Chloro-4-methoxylphenyl)-1-methylurea	View
531	3-(3-Chlorophenyl)-1-methylurea	View
532	Metribuzin	View
533	Leptophos	View
534	Cyanazine	View
535	3-(3-Chloro-4-methylphenyl)-1-methylurea	View
536	Fenamiphos	View
537	Bendiocarb	View
538	Pirimicarb(=Pirimor)	View
539	Oxamyl	View
540	Butachlor	View
541	Thiophanate-methyl	View
542	Pronamide	View
543	Piperophos	View
544	Bentazon	View
545	3-Chloro-4-methoxyphenylurea	View
546	Isofenphos	View
547	Iprobenfos	View
548	Ethofumesate	View
549	Secbumeton	View
550	Chlornidine	View
551	Profluralin	View
552	Triforine	View
553	Norflurazon	View
554	3-(3-Methoxyphenyl)-1,1-dimethylurea	View
555	Thiobencarb	View
556	Dinitramine	View
557	Pirimiphos-methyl	View
558	3-Chloro-4-bromonitrobenzene	View
559	Acephate	View
560	Fenamiphos Sulfoxide	View
561	Fenamiphos Sulfone	View
562	2,4-DB butoxyethyl ester	View
563	2,3',4',5-Tetrachlorobiphenyl	View
564	Fluchloralin	View
565	Butralin	View
566	Isopropalin	View
567	Tebuthiuron	View
568	Isoproturon	View
569	Acetochlor	View
570	2,4'-Dichlorobiphenyl	View
571	2,2',4,4',5,5'-Hexachlorobiphenyl	View
572	Diflubenzuron	View
573	Sulprofos	View
574	Imazalil	View
575	2,2',5,5'-Tetrachlorobiphenyl	View
576	Hexabromobiphenyl i	View
577	3-(3,5-Dimethylphenyl)-1,1-dimethylurea	View
578	Iprodione	View
579	2,5,2'-Trichlorobiphenyl	View
580	2,4,2'-Trichlorobiphenyl	View
581	2,2',4,5,5'-Pentachlorobiphenyl	View
582	2,2',3,4,5'-Pentachlorobiphenyl	View
583	2,2',3,3',4,4'-Hexachlorobiphenyl	View
584	Diethatyl-Ethyl	View
585	Pendimethalin	View
586	Profenofos	View
587	Metamitron	View
588	Tricyclazole	View
589	Isazophos	View
590	Bifenox	View
591	Oxyfluorofen	View
592	Triadimefon	View
593	Metolachlor	View
594	Hexazinone	View
595	Diclofop-Methyl	View
596	Fenvalerate	View
597	Thidiazuron	View
598	Cypermethrin	View
599	Permethrin	View
600	2,2',3,4,5,5'-Hexachlorobiphenyl	View
601	2,2',3,4,5,5',6-Heptachlorobiphenyl	View
602	Ethalfluralin	View
603	Dimethipin	View
604	Triclopyr	View
605	Isouron	View
606	Terbufos sulfone	View
607	Metalaxyl	View
608	Tridiphane	View
609	Thiodicarb	View
610	Fluridone	View
611	Fenarimol	View
612	Propiconazole	View
613	Fluorochloridone	View
614	Flumetralin	View
615	Pentyl-N-phenylcarbamate	View
616	Chlorosulfuron	View
617	Cyromazine	View
618	Esfenvalerate	View
619	Fenoxaprop-Ethyl	View
620	Tralomethrin	View
621	Prochloraz	View
622	Cyfluthrin	View
623	Fluazifop-butyl	View
624	Flucythrinate	View
625	4-Chlorobenzaloxime-N-methylcarbamate i	View
626	Sethoxydim	View
627	Sulfometuron methyl	View
628	Metsulfuron methyl i	View
629	Quizalofop-ethyl	View
630	Flutriafol	View
631	3-(3,5-Dimethyl-4-bromophenyl)-1,1-dimethylurea	View
632	4-Phenoxylphenylurea	View
633	3-Methyl-4-fluorophenylurea	View
634	3-Methyl-4-bromophenylurea	View
635	Hexythiazox	View
636	Fenoxycarb	View
637	Thiameturon-methyl	View
638	Imazapyr i	View
639	Isoxaben	View
640	Bifenthrin	View
641	Cinmethylin	View
642	Chlorimuron ethyl	View
643	Cyhalothrin i	View

10967/135 - QDB Compounds

QsarDB Repository

Gramatica, P.; Giani, E.; Papa, E. Statistical external validation and consensus modeling: A QSPR case study for Koc prediction. J. Mol. Graph. Model. 2007, 25, 6, 755–766.

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