Drgan, V.; Župerl, Š.; Vračko, M.; Como, F.; Novič, M. Robust modelling of acute toxicity towards fathead minnow (Pimephales promelas) using counter-propagation artificial neural networks and genetic algorithm. SAR QSAR Environ. Res. 2016, 27, 501–519.

566 compounds

ID	Name	Details
2	5-bromo-2-nitrovanillin	View
5	di-N-butylisophthalate	View
7	4,7-dithiadecane	View
8	4,9-dithiadodecane	View
11	2,4-dinitrophenol	View
12	urethane	View
13	salicylic acid Na+	View
16	pentobarbital	View
17	amobarbital	View
18	caffeine	View
19	2-Methyl-1,4-naphthoquinone	View
21	4-chloro-3-methylphenol	View
23	amphetamine sulphate	View
25	strychnine hemisulphate salt	View
26	aniline	View
27	carbaryl	View
29	nicotine sulfate	View
30	2-hydroxybenzamide	View
31	hexanal	View
34	methanol	View
36	acetone	View
41	4'-aminopropiophenone	View
43	1-butanol	View
44	1-pentanol	View
46	1,1,1-trichloroethane	View
47	thiopental sodium salt	View
48	acetonitrile	View
51	iodoform	View
52	2-methyl-2-propanol	View
53	2,2,2-trifluoroethanol	View
54	3,3-dimethyl-2-butanone	View
55	pentachloroethane	View
56	5,5-dimethylhydantoin	View
58	3-methyl-1-pentyn-3-ol	View
59	1-ethynyl cyclohexanol	View
60	tris(2-butoxyethyl) phosphate	View
61	2-methyl-1-propanol	View
62	1,2-dichloropropane	View
65	2-butanone	View
66	1-amino-2-propanol	View
68	trichloroethylene	View
71	B-ionone	View
72	4,4'-isopropylidenebis(2,6-dichlorophenol)	View
73	p-tert-pentylphenol	View
75	A,A,2,6-tetrachlorotoluene	View
76	acenaphthene	View
77	3-methylindole	View
78	rotenone	View
79	diphenyl phthalate	View
80	diethyl phthalate	View
83	salicylanilide	View
84	hexachloro-1,3-butadiene	View
85	pentachlorophenol	View
87	3-trifluoromethyl-4-nitrophenol	View
91	salicylaldehyde	View
92	1-naphthol	View
93	2-phenylphenol	View
95	naphtalene	View
97	N,N-diethylcyclohexylamine	View
101	ethyl-p-aminobenzoate	View
102	piperine	View
103	2,4-dihydroxybenzaldehyde	View
104	o-xylene	View
106	1,2-dichlorobenzene	View
109	2-chlorophenol	View
111	3,4-dichlorotoluene	View
112	3,4-dichloroaniline	View
113	allyl methacr ylate	View
117	3-pentanone	View
119	2-(diisopropylamino)ethanol	View
120	2,4-dinitroaniline	View
121	2,2'-methylenebis(4-chlorophenol)	View
122	p-tert-butylphenol	View
123	isopropylbenzene	View
124	acetophenone	View
125	nitrobenzene	View
127	m-nitrotoluene	View
128	N,N-dimethyl-p-toluidine	View
129	p-nitroaniline	View
131	p-dimethylaminobenzaldehyde	View
133	N,N-diethylethanolamine	View
134	ethylbenzene	View
135	benzylamine	View
137	N-methylaniline	View
138	cyclohexanoneoxime	View
141	solketal	View
144	N-ethyl-m-toluidine	View
145	tripropylamine	View
146	triethanolamine	View
147	benzyl-tertbutanol	View
150	4-acetamidophenol	View
151	4-butylaniline	View
152	nonylphenol	View
153	2-ethyl-1-hexanol	View
154	4-chlorobenzaldehyde	View
156	5-diethylamino-2-pentanone	View
158	2,4-dimethylphenol	View
160	dibutyl adipate	View
163	p-cresol	View
164	4-chloroaniline	View
168	1-bromopropane	View
170	1,2-dichloroethane	View
171	2-chloroethanol	View
173	propionitrile	View
175	ethylenediamine	View
176	allylalcohol	View
178	acetaldoxime	View
179	2-methyl-2,4-pentanediol	View
181	tert-butyl sulfide	View
182	2-pentanone	View
183	4-methyl-2-pentanone	View
184	isopropyl ether	View
186	4-picoline	View
187	chlorobenzene	View
188	cyclohexanol	View
191	3-picoline	View
194	2-methylpiperazine	View
195	propyl acetate	View
196	1,3-dibromopropane	View
198	butylamine	View
200	1,3-diaminopropane	View
202	2-methoxyethylamine	View
203	diethylamine	View
205	tetrahydrofuran	View
207	t-butyldisulfide	View
210	2-heptanone	View
211	hexane	View
213	amylamine	View
215	2-butyne-1,4-diol	View
218	pyridine	View
219	S-trioxane	View
221	2-octanone	View
222	2-ethoxyethyl acetate	View
226	diethanolamine	View
229	N-heptylamine	View
230	1,4-dicyanobutane	View
231	1-heptanol	View
232	1-bromoctane	View
234	1-octanol	View
235	2-(2-ethoxyethoxy)ethanol	View
237	2-undecanone	View
246	fensulfothion	View
250	2,4,6 tribromophenol	View
251	4-amino-2-nitrophenol	View
252	benzophenone	View
253	N-phenyldiethanolamine	View
257	2,4-dichlorophenol	View
259	3-ethoxy-4-hydroxybenzaldehyde	View
260	vanillin	View
261	N,N-dimethylaniline	View
262	1-chloro-3-nitrobenzene	View
266	diphenylamine	View
267	2-phenoxyethanol	View
269	2-methylvaleraldehyde	View
270	2,4-pentanedione	View
271	ethylhexanoate	View
272	butanal	View
273	butyl acetate	View
274	1,4-dioxane	View
275	dodecylamine	View
276	tributylphosphate	View
277	5,5-dimethyl-1,3-cyclohexanedione	View
278	1-chloro-2-propanol	View
279	tetrachloroethylene	View
281	2,6-di-tert-butyl-4-methylphenol	View
282	saccharin sodium salt hydrate	View
284	phenyl-4-aminosalicylate	View
287	1-(2-aminoethyl)piperazine	View
288	dibutylsuccinate	View
289	diethyl adipate	View
292	m-diethylbenzene	View
296	butyl ether	View
297	1-nonanol	View
298	di-N-hexylamine	View
299	O-vanillin	View
300	3-methoxyphenol	View
302	p-dimethoxybenzene	View
304	1,4-diazabicyclo[2.2.2]octane	View
306	disulfoton	View
307	Secobarbital sodium salt	View
309	2,5-dinitrophenol	View
310	diuron	View
311	p-fluorophenyl ether	View
312	diazinon	View
314	A,A,A-trifluor-M-tolunitril	View
315	4-fluoroaniline	View
316	2-chloro-6-fluorobenzaldehyde	View
317	A,A,A,4-tetrafluoro-o-toluidine	View
320	A,A,A-trifluoro-M-tolualdehyde	View
322	[(1S)-ENDO]-(-)-borneol	View
324	cineole	View
325	neoabietic acid	View
326	2,3-dihydrobenzofuran	View
327	exo-norborneol	View
328	norbornylene	View
329	2,6-pyridinedicarboxylic acid	View
330	3-pyridinecarboxaldehyde	View
332	2,3-dimethyl-1,3-butadiene	View
334	flavone	View
336	o-tolunitrile	View
339	4,6-dinitro-o-cresol	View
341	tert-butyl acetate	View
344	2'-hydroxy-4'-methoxyacetophenone	View
345	o-nitrobenzaldehyde	View
349	1,2-dibromobenzene	View
350	N-allylaniline	View
351	4-ethylaniline	View
352	isovaleraldehyde	View
355	manool	View
357	1,2-dimethylpropylamine	View
360	diethyl benzylmalonate	View
362	2,4,6-triiodophenol	View
366	4-ethoxy-2-nitroaniline	View
367	methyl-p-nitrobenzoate	View
368	4-nitrobenzamide	View
370	benzyl sulfoxide	View
371	3-acetamidophenol	View
373	A,A'-dichloro-p-xylene	View
375	1,5-dichloropentane	View
376	1-bromoheptane	View
377	propyl disulfide	View
378	1,6-dicyanohexane	View
379	2,3,4-trichloroaniline	View
380	5-chlorosalicylaldehyde	View
381	4-propylphenol	View
382	pentafluorobenzaldehyde	View
383	2,2-dichloroacetamide	View
384	1-methylheptylamine	View
385	2-decanone	View
386	pentyl ether	View
387	4-methyloxazole	View
388	2-methylimidazole	View
389	2-adamantone	View
390	A-decanolactone	View
391	4,6-dimethoxy-2-hydroxybenzaldehyde	View
394	3,4-dichloro-1-butene	View
397	2,5-dimethyl-2,4-hexadiene	View
398	1 adamantanamine	View
399	3-cyano-4,6-dimethyl-2-hydroxypyridine	View
400	2,3,4,5,6-pentafluoroaniline	View
403	2-hydroxyethyl acrylate	View
404	1-octyn-3-ol	View
405	2-nonanone	View
406	trans-1,2-dichlorocyclohexane	View
407	p-phenoxyphenol	View
411	diphenyl disulfide	View
412	ethyl-3-aminobenzoate	View
414	1,5-hexadien-3-ol	View
415	3-butyn-1-ol	View
416	trans-3-hexen-1-ol	View
419	4-phenylpyridine	View
421	2-hydroxypropyl acrylate	View
422	2-amino-5-bromopyridine	View
423	diethyl benzylphosphonate	View
424	4-acetylpyridine	View
429	A-bromo-2' 5'-dimethoxyacetophenone	View
431	3,4-dimethyl-1-pentyn-3-ol	View
432	N-vinylcarbazole	View
433	3-benzyloxyaniline	View
435	tert-butyl methyl ether	View
436	1,9-decadiene	View
439	3,5-dibromo-4-hydroxybenzonitrile	View
441	2-allylphenol	View
442	4-tert-butylstyrene	View
444	3-chloro-2-chloromethyl-1-propene	View
445	3,5-dichloro-4-hydroxybenzonitrile	View
448	2,6-dichlorobenzamide	View
449	N-decylamine	View
452	O-ethyl O-(p-nitrophenyl)phenylphosphonothioate	View
454	4-chlorocatechol	View
458	1-(p-toluenesulfonyl)imidazole	View
460	N-octylcyanide	View
464	2,3,6-trimethylphenol	View
465	N-undecylcyanide	View
467	2,4-dichlorobenzamide	View
469	4,5-dichloroguaiacol	View
470	benzyl methacrylate	View
472	p-(tert-butyl)-phenyl-N-methylcarbamate	View
478	chlorpyrifos	View
479	5-bromovanillin	View
480	cyclohexyl acrylate	View
481	triethyl nitrilotricarboxylate	View
483	2,3,5,6-tetrachloroaniline	View
484	2,6-diphenylpyridine	View
486	2,3-dimethylvaleraldehyde	View
489	isopropyl disulfide	View
491	isopropyl methacrylate	View
493	2,3,4,5-tetrachlorophenol	View
494	1,2-bis(4-pyridyl)ethane	View
497	5-chloro-2-mercaptobenzothiazole	View
498	dimethylaminoterephthalate	View
500	3-dimethylaminopropylchloride	View
501	4'-chloro-3'nitroacetophenone	View
502	2-amino-4-chloro-6methylpyrimidine	View
503	2,6-dimethoxytoluene	View
504	2-dimethylaminopyridine	View
506	isopimaric acid	View
507	2-amino-5-chlorobenzonitrile	View
509	2-dodecanone	View
511	1,3,5-trichloro-2,4-dinitrobenzene	View
515	2-chloro-3-pyridinol	View
518	1,4-bis(3-aminopropyl)piperazine	View
519	3-hydroxy-3,7,11-trimethyl-1,6,10-dodecatriene	View
520	1-(2-chloroethyl)pyrrolidine HCL	View
522	1-heptyn-3-ol	View
523	p-ethoxybenzaldehyde	View
524	[1(R)-ENDO]-(+)-3-bromocamphor	View
525	resmethrin	View
527	A,A,A',A'-tetrabromo-O-xylene	View
528	2',3',4'-trichloroacetophenone	View
529	2',3',4'-trimethoxyacetophenone	View
530	diethyl chloromalonate	View
531	N-ethylbenzylamine	View
532	4-bromophenyl 3-pyridylketone	View
535	3-hydroxy-2-nitropyridine	View
536	alachlor	View
537	4-octylaniline	View
538	methomyl	View
539	6-chloro-2-pyridinol	View
540	3-amino-5,6-dimethyl-1,2,4-triazine	View
541	4-(diethylamino)salicylaldehyde	View
542	6-chloro-2-picoline	View
543	3,6-dimethyl-1-heptyn-3-ol	View
544	2,4,5-trimethyl oxazole	View
545	4-dimethylamino-3-methyl-2-butanone	View
546	m-bromobenzamide	View
547	oxamyl	View
548	2,6-diisopropylaniline	View
549	2-methyl-3,3,4,4-tetrafluoro-2-butanol	View
550	(+-)secbutylamine	View
551	N-(3-methoxypropyl)-3,4,5-trimethoxybenzylamine	View
554	4-hexyloxyaniline	View
555	methyl-4-chloro-2-nitrobenzoate	View
559	3,8-dithiadecane	View
560	2'-(octyloxy)-acetanilide	View
561	p-(tert-butyl)benzamide	View
563	3-butyn-2-ol	View
565	flucythrinate	View
566	3-(3,4-dichlorophenoxy)benzaldehyde	View
567	2,4-dinitro-1-naphtol sodium salt	View
1	4-(hexyloxy)-m-anisaldehyde	View
3	p-chlorophenyl-o-nitrophenylether	View
9	2-chloroethyl-n-cyclohexylcarbamate	View
20	2,3,4,6-tetrachlorophenol	View
22	tolazoline hydrochloride	View
28	ethanol	View
35	2-propanol	View
40	2,2'-methylenebis(3,4,6-trichlorophenol)	View
42	1-propanol	View
45	benzene	View
50	dichloromethane	View
57	3-methyl-3-pentanol	View
63	1,2-diaminopropane	View
67	1,1,2-trichloroethane	View
70	1,1,2,2-tetrachloroethane	View
74	1,8-diamino-p-menthane	View
81	dibutyl phthalate	View
88	anthranilamide	View
90	2-sec-butyl-4,6-dinitrophenol	View
94	3,5-dibromosalicylaldehyde	View
98	N,N-diethylaniline	View
99	2-(N-ethyl-m-toluidino)ethanol	View
100	1-benzoylacetone	View
105	o-cresol	View
107	2-chloroaniline	View
114	2,3-dibromopropanol	View
118	2-butanoneoxime	View
126	m-aminoacetophenone	View
132	1,4-dinitrobenzene	View
140	2-ethylpyridine	View
143	diphenylether	View
148	1-(2-hydroxyethyl)piperazine	View
162	p-xylene	View
165	4-chlorophenol	View
166	4-toluidine	View
169	acrolein	View
185	toluene	View
190	phenol	View
192	1-methylpiperazine	View
197	1-bromobutane	View
206	furan	View
214	valeraldehyde	View
220	6-methyl-5-hepten-2-one	View
223	1-bromohexane	View
225	1-hexanol	View
227	2-hydroxyethyl ether	View
233	octylamine	View
236	nonanoic acid	View
239	triethylene glycol	View
240	1-decanol	View
241	propoxur	View
242	2-methyl-3-butyn-2-ol	View
243	2,2,2-trichloroethanol	View
245	triphenyl phosphate	View
247	aldicarb	View
248	phenyl salicylate	View
254	4-(diethylamino)benzaldehyde	View
256	1,2,4-trichlorobenzene	View
265	p-isopropylbenzaldehyde	View
268	4-ethylphenol	View
280	2-phenyl-3-butyn-2-ol	View
286	propionic acid sodium	View
290	2-aminoethanol	View
291	ethyl acetate	View
293	1,3-dichloropropane	View
303	2,3-benzofuran	View
313	1-fluoro-4-nitrobenzene	View
319	A,A,A-trifluor-O-tolunitril	View
321	4-fluoro-N-methylaniline	View
333	abietic acid	View
337	o-tolualdehyde	View
340	amylbenzene	View
343	n-butyl sulfide	View
348	2,6-dinitrophenol	View
353	2-hexanone	View
358	2,4-dimethyl-3-pentanol	View
359	N,N-diphenylformamide	View
361	pentabromophenol	View
365	2-chloro-4-methylaniline	View
393	2,4,6-tri-tert-butylphenol	View
401	carbophenothion	View
408	2-hydroxyethylmethacrylate	View
409	3-bromothiophene	View
413	1,1,1,3,3,3-hexafluoro-2-propanol	View
420	phenyl sulfoxide	View
425	methyl-p-chlorobenzoate	View
430	tetrabutyltin	View
434	carbofuran	View
437	p-phenylazophenol	View
443	5-bromosalicylaldehyde	View
447	4,4'-dihydroxydiphenyl ether	View
451	2,4,5-tribromoimidazole	View
455	methyl-2,4-dihydroxybenzoate	View
459	2' 4'-dichloroacetophenone	View
463	2-ethoxyethyl methacrylate	View
466	o-methoxybenzamide	View
468	tetrahydrofurfuryl methacrylate	View
471	hexyl acrylate	View
473	1-benzylpiperazine	View
475	tridecylamine	View
477	methyl-2,5-dichlorobenzoate	View
482	4,5-dichlorocatechol	View
492	1-hexen-3-ol	View
496	dimethyl nitroterephthalate	View
505	2,2-dimethyl-1-propylamine	View
512	2-chloro-5-nitrobenzaldehyde	View
513	2-chloro-6-methylbenzonitrile	View
516	tripropargylamine	View
517	N,N-bis(2,2-diethoxyethyl)methylamine	View
534	2,2,5,5-tetramethyltetrahydrofuran	View
552	2-(bromomethyl)-tetrahydro-2H-pyran	View
557	fenvalerate	View
562	2,9-dithiadecane	View
564	3-(4-tert-butylphenoxy)benzaldehyde	View
4	3'-chloro-o-formotoluidide	View
6	1,1-diphenyl-2-propyn-1-ol	View
10	phenobarbital	View
14	benzamide	View
15	1,1-dimethylhydrazine	View
24	diethyl ether	View
32	dicumarol	View
33	p-phenoxybenzaldehyde	View
37	chloroform	View
38	dimethyl sulfoxide	View
39	hexachloroethane	View
49	ethanal	View
64	2-butanol	View
69	methyl acetate	View
82	azinphosmethyl	View
86	2,4,6-trichlorophenol	View
89	2-nitrophenol	View
96	quinoline	View
108	2-fluorotoluene	View
110	1,2,4-trimethylbenzene	View
115	2-methylbutyraldehyde	View
116	1,2,3-trichloropropane	View
130	4-nitrophenol	View
136	benzaldehyde	View
139	2-cyanopyridine	View
142	hexamethylenetetramine	View
149	N,N-dimethylbenzylamine	View
155	5-ethyl-2-methylpyridine	View
157	diethyl malonate	View
159	dibutyl fumarate	View
161	p-bromoaniline	View
167	isobutyl acrylate	View
172	propylamine	View
174	chloroacetonitrile	View
177	2-propyn-1-ol	View
180	tert-octylamine	View
189	cyclohexanone	View
193	2-picoline	View
199	allylcyanide	View
201	malononitrile	View
204	pyrrole	View
208	5-methyl-2-hexanone	View
209	diethyl sebacate	View
212	1,4-dichlorobutane	View
216	2-(ethylamino)ethanol	View
217	cyclohexane	View
224	hexylamine	View
228	di-N-propylsulfide	View
238	nonylamine	View
244	dicofol	View
249	ethyl salicylate	View
255	catechol	View
258	2,4-dinitrotoluene	View
263	malathion	View
264	2-chloro-4-nitroaniline	View
283	dibenzofuran	View
285	N,N-diethyl-m-toluamide	View
294	hexanoic acid	View
295	hexyl acetate	View
301	4-methoxyphenol	View
305	adamantane	View
308	bromacil	View
318	o-fluorobenzaldehyde	View
323	(1S)-(-)-camphor	View
331	5-nonanone	View
335	2,4,6-trimethylphenol	View
338	benzoic acid sodium	View
342	1,3-dichlorobenzene	View
346	4-nitro-benzaldehyde	View
347	3-methyl-2-butanone	View
354	2-tridecanone	View
356	tetraethyltin	View
363	2,4-dimethoxybenzaldehyde	View
364	2-acetamidophenol	View
369	4-nitrophenylphenylether	View
372	4-(2-hydroxyethyl)morpholine	View
374	2,5-dimethylfuran	View
392	propanil	View
395	N,N-dibutylformamide	View
396	2-butyn-1-ol	View
402	triphenylphosphine oxide	View
410	2,4-dichlorobenzaldehyde	View
418	2-acetyl-1-methylpyrrole	View
426	butyl phenyl ether	View
427	methyl-4-cyanobenzoate	View
428	tetrachlorocatechol	View
438	3,5-diiodo-4-hydroxybenzonitrile	View
440	dehydroabietic acid	View
446	di-N-butylterephthalate	View
450	aminocarb	View
453	(+-)-4-pentyn-2-ol	View
456	pentachloropyridine	View
457	(1R,2S,5R)-(-)-menthol	View
461	A,A,A,4-tetrafluoro-M-toluidine	View
462	trans-2-phenyl-1-cyclohexanol	View
474	3-(3-pyridyl)-1-propanol	View
476	2-amino-4'-chlorobenzophenone	View
485	1,3-dichloro-4,6-dinitrobenzene	View
487	2-decyn-1-ol	View
488	5-chloro-2-pyridinol	View
490	2,4,5-trimethoxybenzaldehyde	View
495	1,3-diethyl-2-thiobarbituric acid	View
499	3,6-dithiaoctane	View
508	1,1,1-trichloro-2-methyl-2-propanol	View
510	4-dimethylaminocinnamaldehyde	View
514	2-bromo-3-pyridinol	View
521	N-undecylamine	View
526	terbufos	View
533	4-benzoylpyridine	View
553	4-decylaniline	View
556	5-hydroxy-2-nitrobenzaldehyde	View
558	permethrin	View

10967/238 - QDB Compounds

QsarDB Repository

Drgan, V.; Župerl, Š.; Vračko, M.; Como, F.; Novič, M. Robust modelling of acute toxicity towards fathead minnow (Pimephales promelas) using counter-propagation artificial neural networks and genetic algorithm. SAR QSAR Environ. Res. 2016, 27, 501–519.

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