Schultz, T.W.; Hewitt, M.; Netzeva, T.I.; Cronin, M.T.D. Assessing Applicability Domains of Toxicological QSARs: Definition, Confidence in Predicted Values, and the Role of Mechanisms of Action. QSAR Comb. Sci. 2007, 26, 2, 238–254.

501 compounds

ID	Name	Details
1	3-Aminobenzyl alcohol	View
2	2-Aminobenzyl alcohol	View
3	Benzyl alcohol	View
4	4-Hydroxyphenethyl alcohol	View
5	4-Aminobenzyl cyanide	View
6	2-Nitrobenzamide	View
7	4-Hydroxy-3-methoxybenzyl alcohol	View
8	2-Anisidine	View
9	(sec)Phenethyl alcohol	View
10	Resorcinol	View
11	1-Phenyl-2-propanol	View
12	Phenethyl alcohol	View
13	2-Phenyl-2-propanol	View
14	3-Amino-2-cresol	View
15	2,4,6-Tris(dimethylaminomethyl)phenol	View
16	4-Methylbenzyl alcohol	View
17	Phenylacetic acid hydrazide	View
18	3-Cyanoaniline	View
19	Acetophenone	View
20	2-Methylbenzyl alcohol	View
21	(+/-)1-Phenyl-1-propanol	View
22	2,3-Dimethylaniline	View
23	2,6-Dimethylaniline	View
24	n-Methylphenethylamine	View
25	2-Methyl-1-phenyl-2-propanol	View
26	2-Phenyl-1-propanol	View
27	3-Fluorobenzyl alcohol	View
28	4-Hydroxybenzyl cyanide	View
29	4-Cyanobenzamide	View
30	2-Fluoroaniline	View
31	Benzyl cyanide	View
32	3,5-Dimethylaniline	View
33	Phenol	View
34	2,5-Dimethylaniline	View
35	3-Methoxyphenol	View
36	2-Cresol	View
37	2,4-Dimethylaniline	View
38	β-Methylphenethylamine	View
39	3-Methylaniline	View
40	4-Methylphenethyl alcohol	View
41	Benzylamine	View
42	3-Methylbenzyl alcohol	View
43	2-Tolunitrile	View
44	Aniline	View
45	3-Nitrobenzyl alcohol	View
46	2-Ethylaniline	View
47	3-Phenyl-1-propanol	View
48	Benzaldehyde	View
49	(+/-)-α-Methylbenzylamine	View
50	2-Phenyl-3-butyn-2-ol	View
51	2-Chloroaniline	View
52	Hydrocinnamonitrile	View
53	(+/-)-α-Ethylphenethyl alcohol	View
54	4-Cresol	View
55	2-Methylaniline	View
56	3,4-Dimethylaniline	View
57	3-Acetamidophenol	View
58	4-Methoxyphenol	View
59	Isovanillin	View
60	Phenetole	View
61	Chlorobenzene	View
62	Benzene	View
63	syn-Benzaldehyde oxime	View
64	β-Ethylphenethyl alcohol	View
65	2,4,5-Trimethoxybenzaldehyde	View
66	Anisole	View
67	3-Fluoroaniline	View
68	3,5-Dimethoxyphenol	View
69	(s+/-)-1-Phenyl-1-butanol	View
70	Cinnamyl alcohol	View
71	3-Cresol	View
72	2-Nitroanisole	View
73	α,α-Dimethylbenzenepropanol	View
74	Propiophenone	View
75	2,4,6-Trimethylaniline	View
76	4-Methylaniline	View
77	2-(4-tolyl)Ethylamine	View
78	3-Ethylaniline	View
79	Vanillin	View
80	4-Hydroxy-3-methoxybenzonitrile	View
81	Ethyl phenylcyanoacetate	View
82	4-Methyl benzylamine	View
83	(R+/-)-1-Phenyl-1-butanol	View
84	Thioacetanilide	View
85	α-Methylbenzyl cyanide	View
86	3-Phenyl-1-butanol	View
87	4-Ethoxyphenol	View
88	3-Ethoxy-4-hydroxybenzaldehyde	View
89	4-Fluorophenol	View
90	3-Nitroaniline	View
91	4-Ethylaniline	View
92	4-Chloroaniline	View
93	n-Methylaniline	View
94	Benzyl chloride	View
95	(+/-)-2-Phenyl-2-butanol	View
96	4-Ethylbenzyl alcohol	View
97	n-Ethylaniline	View
98	2-Propylaniline	View
99	2-Nitroaniline	View
100	Bromobenzene	View
101	3-Hydroxybenzaldehyde	View
102	Thiobenzamide	View
103	1-Fluoro-4-nitrobenzene	View
104	4-Methoxybenzonitrile	View
105	2-Bromobenzyl alcohol	View
106	3-Nitrobenzaldehyde	View
107	3,5-Dimethylphenol	View
108	4’-Hydroxypropiophenone	View
109	2-Isopropylaniline	View
110	2,3-Dimethylphenol	View
111	3,4-Dimethylphenol	View
112	4-Phenyl-1-butanol	View
113	4-Chlororesorcinol	View
114	2(4-Chlorophenyl)ethylamine	View
115	2,5-Dimethylphenol	View
116	Nitrobenzene	View
117	2,4-Dimethylphenol	View
118	4-Phenylbutyronitrile	View
119	2-Anisaldehyde	View
120	3-Chlorobenzyl alcohol	View
121	(+/-)-1-Phenyl-2-pentanol	View
122	2-Ethylphenol	View
123	4-Chlorobenzylamine	View
124	Cinnamonitrile	View
125	2-Nitrobenzaldehyde	View
126	4-Isopropylbenzyl alcohol	View
127	Thioanisole	View
128	2-Chloro-4-methylaniline	View
129	Isophthalaldehyde	View
130	2-Fluorophenol	View
131	4-Nitrobenzaldehyde	View
132	Butyrophenone	View
133	4-Ethylphenol	View
134	3-Chloroaniline	View
135	4-Isopropylaniline	View
136	4-(Dimethylamino)benzaldehyde	View
137	3-Anisaldehyde	View
138	1-Fluoro-2-nitrobenzene	View
139	4-Chlorobenzyl alcohol	View
140	4-Methylanisole	View
141	4-Xylene	View
142	Toluene	View
143	2,4-Dihydroxyacetophenone	View
144	2-Nitrotoluene	View
145	Pentafluoroaniline	View
146	3-Hydroxy-4-nitrobenzaldehyde	View
147	2-Phenylpyridine	View
148	2,3,6-Trimethylphenol	View
149	3-Ethylphenol	View
150	Methyl-4-methylaminobenzoate	View
151	2,6-Diethylaniline	View
152	Benzoyl cyanide	View
153	3’-Nitroacetophenone	View
154	4-Chlorophenethyl alcohol	View
155	2,5-Difluoronitrobenzene	View
156	5-Hydroxy-2-nitrobenzaldehyde	View
157	2-Bromophenol	View
158	2-Allylphenol	View
159	2-Iodoaniline	View
160	4-Chloro-2-methylaniline	View
161	4-(tert.)Butylaniline	View
162	Iodobenzene	View
163	2,3,5-Trimethylphenol	View
164	2-Amino-4-(tert.)butylphenol	View
165	4-Methyl-2-nitroaniline	View
166	3-Chloro-2-methylaniline	View
167	2-Benzylpyridine	View
168	3-Chloro-4-methylaniline	View
169	Methyl-4-nitrobenzoate	View
170	4-Chlorobenzaldehyde	View
171	2,4,6-Trimethylphenol	View
172	(2-Bromoethyl)benzene	View
173	5-Phenyl-1-pentanol	View
174	3-Nitrotoluene	View
175	Salicylaldehyde	View
176	1-Chloro-4-nitrobenzene	View
177	Dimethylnitroterephthalate	View
178	2-Amino-5-chlorobenzonitrile	View
179	3-Nitrobenzonitrile	View
180	3-Phenylpyridine	View
181	4-Isopropylphenol	View
182	4-Bromotoluene	View
183	4-tert-Butylbenzyl alcohol	View
184	Benzhydrol	View
185	5-Chloro-2-methylaniline	View
186	3-Nitrophenol	View
187	2-Chloro-5-nitrobenzaldehyde	View
188	1,2-Dichlorobenzene	View
189	Phenyl propargyl sulfide	View
190	2-Chloro-5-methylphenol	View
191	4-Chlorophenol	View
192	2-Hydroxy-4-methoxyacetophenone	View
193	2,4-Dichloroaniline	View
194	3-Nitro-2-xylene	View
195	Valerophenone	View
196	4-Methyl-2-nitrophenol	View
197	2,5-Dichloroaniline	View
198	(trans)Methyl cinnamate	View
199	5-Methyl-2-nitrophenol	View
200	5-Chloro-2-hydroxybenzamide	View
201	1,2-Dimethyl-4-nitrobenzene	View
202	2-Bromo-4-methylphenol	View
203	4-Bromophenyl acetonitrile	View
204	4-Chloroanisole	View
205	2-Isopropylphenol	View
206	4-sec-Butylaniline	View
207	4-Butoxyaniline	View
208	3-Methyl-2-nitrophenol	View
209	3-Isopropylphenol	View
210	4-Hydroxy-3-nitrobenzaldehyde	View
211	5-Bromovanillin	View
212	α,α,α-Trifluoro-4-cresol	View
213	4-Benzylpyridine	View
214	Benzylidene malononitrile	View
215	4-Propylphenol	View
216	4-Nitrotoluene	View
217	3-Iodoaniline	View
218	Benzyl methacrylate	View
219	2-Nitroresorcinol	View
220	4-Chlorobenzyl cyanide	View
221	2-Methyl-5-nitrophenol	View
222	1-Bromo-4-ethylbenzene	View
223	4-Isopropylbenzaldehyde	View
224	2-Nitrophenol	View
225	1-Chloro-2-nitrobenzene	View
226	4-Benzoylaniline	View
227	1,4-Dibromobenzene	View
228	4-bromophenol	View
229	2-Chloro-6-nitrotoluene	View
230	2-Chloro-4,5-dimethylphenol	View
231	Cumene	View
232	4-Chloro-2-methylphenol	View
233	4-Butoxyphenol	View
234	2-Hydroxy-4,5-dimethylacetophenone	View
235	Ethyl-4-nitrobenzoate	View
236	3,5-Dichloroaniline	View
237	2,4-Dinitroaniline	View
238	3-Nitroanisole	View
239	1-Chloro-3-nitrobenzene	View
240	2,6-Dichlorophenol	View
241	3-tert-Butylphenol	View
242	1-Bromo-2-nitrobenzene	View
243	2-Chloromethyl-4-nitrophenol	View
244	2-Chloro-4-nitroaniline	View
245	Isoeugenol	View
246	4,5-Difluoro-2-nitroaniline	View
247	1,1-Diphenyl-2-propanol	View
248	2,6-Diisopropylaniline	View
249	3-Chloro-5-methoxyphenol	View
250	4-Ethoxy-2-nitroaniline	View
251	1,3-Dinitrobenzene	View
252	α,α,α-4-Tetrafluoro-3-toluidine	View
253	Ethyl-4-methoxybenzoate	View
254	4-Chloro-3-methylphenol	View
255	(+/-)-1,2-Diphenyl-2-propanol	View
256	3-Chloro-4-fluoronitrobenzene	View
257	Methyl-2,5-dichlorobenzoate	View
258	Pentafluorobenzaldehyde	View
259	Methyl-4-chloro-2-nitrobenzoate	View
260	4-Bromophenyl-3-pyridyl ketone	View
261	4-Chloro-2-nitrotoluene	View
262	4-Nitrophenetole	View
263	2,6-Dinitrophenol	View
264	2,6-Dinitroaniline	View
265	4-Iodophenol	View
266	2-Nitromesitylene	View
267	1,3,5-Trichlorobenzene	View
268	2,4-Dinitrotoluene	View
269	6-Phenyl-1-hexanol	View
270	3-Chlorophenol	View
271	Benzophenone	View
272	4-(tert.)Butylphenol	View
273	4-Biphenylmethanol	View
274	3,4,5-Trimethylphenol	View
275	2,2’,4,4’-Tetrahydroxybenzophenone	View
276	4-Pentyloxyaniline	View
277	2,4-Dichloronitrobenzene	View
278	(trans)Ethyl cinnamate	View
279	4-Benzoylphenol	View
280	4-Benzoylphenol	View
281	1-Bromo-3-nitrobenzene	View
282	2,4-Dichlorobenzaldehyde	View
283	2,4-Dichlorophenol	View
284	2,5-Dinitrophenol	View
285	Biphenyl	View
286	2,4-Dinitrophenol	View
287	3,4-Dichlorotoluene	View
288	2,3-Dichloronitrobenzene	View
289	Benzyl-4-hydroxyphenyl ketone	View
290	4-Butylaniline	View
291	4-Chloro-3-ethylphenol	View
292	1,2,4-Trichlorobenzene	View
293	1-Fluoro-3-iodo-5-nitrobenzene	View
294	Resorcinol monobenzoate	View
295	4-Biphenylcarboxaldehyde	View
296	6-Chloro-2,4-dinitroaniline	View
297	2,5-Dichloronitrobenzene	View
298	3,5-Dichloronitrobenzene	View
299	6-tert-Butyl-2,4-dimethylphenol	View
300	2-Bromo-5-nitrotoluene	View
301	3,5-Dibromo-4-hydroxybenzonitrile	View
302	3,4-Dichloronitrobenzene	View
303	2,2’-Dihydroxybenzophenone	View
304	4-Bromo-2,6-dimethylphenol	View
305	4-Nitrobenzyl chloride	View
306	4-(pentyloxy)Benzaldehyde	View
307	Hexanophenone	View
308	4-Chloro-3,5-dimethylphenol	View
309	4-tert-Pentylphenol	View
310	n-Propyl cinnamate	View
311	2-Bromo-4,6-dinitroaniline	View
312	n-Butylbenzene	View
313	1,2-Dinitrobenzene	View
314	4-Bromobenzophenone	View
315	4-Phenoxybenzaldehyde	View
316	2,4-Dichloro-6-nitroaniline	View
317	4-Chloro-3-nitrophenol	View
318	4-Bromo-6-chloro-2-cresol	View
319	2,4,5-Trichloroaniline	View
320	1,4-Dinitrobenzene	View
321	2-Nitrobiphenyl	View
322	Olivetol	View
323	Ethyl-4-bromobenzoate	View
324	2’,3’,4’-Trichloroacetophenone	View
325	Phenyl benzoate	View
326	2,5-Dibromonitrobenzene	View
327	Phenyl-4-hydroxybenzoate	View
328	4-Hexyloxyaniline	View
329	2,4-Dibromophenol	View
330	2,4,6-Trichlorophenol	View
331	Phenyl isothiocyanate	View
332	2-Hydroxy-4-methoxybenzophenone	View
333	1,3,5-Trichloro-2-nitrobenzene	View
334	Benzyl benzoate	View
335	2,5-Diphenyl-1,4-benzoquinone	View
336	Isoamyl-4-hydroxybenzoate	View
337	4-Chlorobenzophenone	View
338	1,2,3-Trichloro-4-nitrobenzene	View
339	1,2,4-Trichloro-5-nitrobenzene	View
340	n-Butyl cinnamate	View
341	3,5-Dichlorosalicylaldehyde	View
342	3-Chlorobenzophenone	View
343	Heptanophenone	View
344	3,5-Dichlorophenol	View
345	4-Nitrophenyl phenyl ether	View
346	2,4-Dibromo-6-nitroaniline	View
347	Pentafluorophenol	View
348	4-Chloro-6-nitro-3-cresol	View
349	3,5-di-tert-Butylphenol	View
350	3,5-Dibromosalicylaldehyde	View
351	3-Trifluoromethyl-4-nitrophenol	View
352	4,5-Dichloro-2-nitroaniline	View
353	2,4-Dinitro-1-fluorobenzene	View
354	2-(Benzylthio)-3-nitropyridine	View
355	4,6-Dinitro-2-cresol	View
356	2,4-Chloro-6-nitrophenol	View
357	2,3,5,6-Tetrachloroaniline	View
358	4-Bromo-2,6-dichlorophenol	View
359	2,3,4,5-Tetrachloronitrobenzene	View
360	n-Amylbenzene	View
361	4-Hexylresorcinol	View
362	4-(tert.)Butyl-2,6-dinitrophenol	View
363	2,6-Iodo-4-nitrophenol	View
364	2,3,5,6-Tetrachloronitrobenzene	View
365	2,3,4,6-Tetrafluoronitrobenzene	View
366	Octanophenone	View
367	1,2,3-Trifluoro-4-nitrobenzene	View
368	2,4,6-Bromophenol	View
369	2,3,4,5-Tetrachloroaniline	View
370	4-Ethylbiphenyl	View
371	1,2,4,5-Tetrachlorobenzene	View
372	Pentachlorophenol	View
373	2,4,5-Trichlorophenol	View
374	2,4-Dinitro-1-iodobenzene	View
375	1-Chloro-2,4-dinitrobenzene	View
376	2,3,4,6-Tetrachlorophenol	View
377	1,3,5-Trichloro-2,4-dinitrobenzene hemihydrate	View
378	1,2-Dichloro-4,5-dinitrobenzene	View
379	1,5-Dichloro-2,3-dinitrobenzene	View
380	Nonylphenol	View
381	3,4,5,6-Tetrabromo-2-cresol	View
382	1,3-Dinitro-2,4,5-trichlorobenzene	View
383	Pentabromophenol	View
384	2,3,4,5-Tetrachlorophenol	View
385	1,4-Dinitrotetrachlorobenzene	View
386	3-Hydroxybenzyl alcohol	View
387	4-Hydroxy-3-methoxybenzylamine HCl	View
388	4-Aminobenzamide	View
389	Benzamide	View
390	2-(2-Hydroxyethyl)resorcinol	View
391	4-Acetamidophenol	View
392	4-Hydroxybenzamide	View
393	Orcinol monohydrate	View
394	1,2-Dicyanobenzene	View
395	5-Chloro-2-nitrobenzamide	View
396	Phenyl acetate	View
397	4-Acetamidobenzaldehyde	View
398	Methyl phenoxyacetate	View
399	3-Nitrobenzamide	View
400	2-Nitrobenzyl alcohol	View
401	Methyl-3,5-dihydroxybenzoate	View
402	5-Acetylsalicylamide	View
403	3-Cyanophenol	View
404	Methyl-4-cyanobenzoate	View
405	3-Methoxybenzonitrile	View
406	3-Phenyl-1-butanol	View
407	2-Cyanophenol	View
408	4-Cyanobenzaldehyde	View
409	3-Hydroxybenzaldehyde	View
410	4-Chlorobenzamide	View
411	N,N-Dimethylbenzylamine	View
412	2-Chloro-5-methylaniline	View
413	1-Fluoro-3-nitrobenzene	View
414	3-Anisaldehyde	View
415	Salicylaldoxime	View
416	3,4-Dinitrophenol	View
417	N-Ethyl-N-methylaniline	View
418	Methyl-4-formylbenzoate	View
419	2-Iodobenzyl alcohol	View
420	4-Methyl-2-nitroaniline	View
421	Ethyl-4-cyanobenzoate	View
422	1-Bromo-4-nitrobenzene	View
423	2,3-Dinitrophenol	View
424	2-Methyl-4-nitroaniline	View
425	2-Chlorobenzaldehyde	View
426	4-Amino-3,5-dinitrobenzamide	View
427	3,5-Dinitrobenzyl alcohol	View
428	4-Nitroanisole	View
429	4-Nitrobenzonitrile	View
430	Methyl-4-ethoxybenzoate	View
431	2-Chloro-5-nitroaniline	View
432	2-Chloro-5-nitroaniline	View
433	2,6-Dichloro-4-nitrophenol	View
434	N,N-Diethylaniline	View
435	3-Benzylpyridine	View
436	2,6-Dichloro-3-methylaniline	View
437	4-Methyl-3-nitrophenol	View
438	6-Chloro-2-fluoro-3-methylbenzaldehyde	View
439	2-Methyl-3-nitrophenol	View
440	1,2,4-Trimethylbenzene	View
441	4-Chloro-3-nitrobenzotrifluoride	View
442	2-Bromo-2’-hydroxy-5’-nitroacetanilide	View
443	2,6-Dibromoaniline	View
444	3-Fluoro-4-nitrophenol	View
445	3,5-Dinitroaniline	View
446	3,5-Dinitroaniline	View
447	4-Bromo-2-fluoro-6-nitroanisole	View
448	2,5-Dinitrophenol	View
449	5-Fluoro-2-nitrophenol	View
450	4-Chloro-2,6-dinitroaniline	View
451	2-Chloro-4-nitrophenol	View
452	4-Chloro-3-nitrobenzaldehyde	View
453	2-Amino-6-chloro-4-nitrophenol	View
454	3,5-Dinitrobenzonitrile	View
455	2,6-Dinitro-4-cresol	View
456	3-Chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde	View
457	2,6-Bromo-4-nitrophenol	View
458	n-Amylbenzoate	View
459	3,5-di(tert.)Butylaniline	View
460	4-Chloro-2,6-dibromoaniline	View
461	3,4-Dinitrotoluene	View
462	Ethyl-4-iodobenzoate	View
463	1,2,3-Trichloro-5-nitrobenzene	View
464	4-Cyclohexylphenol	View
465	3-Nitrobiphenyl	View
466	Vinyl 4-tert.butyl benzoate	View
467	4-Bromo-2-fluoro-6-nitrophenol	View
468	4-Bromo-2-fluoro-6-nitrophenol	View
469	4-Phenyltoluene	View
470	2,4-Dinitro-5-fluoroaniline	View
471	4-Chloro-3-nitrobenzonitrile	View
472	2,3,5-Trichlorobenzaldehyde	View
473	2,6-di(tert)Butyl-4-methylphenol	View
474	4-Chloro-2-nitrophenol	View
475	2,4-Dibromo-6-phenylphenol	View
476	5-Chloro-2,4-dinitrotoluene	View
477	3,5-Diiododalicyaldehyde	View
478	Nonyl-4-hydroxybenzoate	View
479	1,3-Dichloro-4,6-dinitrobenzene	View
480	Phenoxyacetamide	View
481	1-Phenylbiguanide	View
482	Phenyl carbamate	View
483	γ-Phenyl-γ-butyrolactone	View
484	Benzohydroxamic acid	View
485	1-Benzoylacetone	View
486	1-Phenyl-2-thiourea	View
487	4-Phenyl-1-butylamine	View
488	4-Nitrosophenol	View
489	trans-Cinnamaldehyde	View
490	Diethyl benzylmalonate	View
491	Benzyl thiocyanate	View
492	Benzyl acrylate	View
493	trans Chalcone	View
494	Ethyl phenylpropiolate	View
495	α-Chlorocinnamaldehyde	View
496	4-Nitrophenyl bromoacetate	View
497	Phenylpropargyl aldehyde	View
498	4-Chloro-3-nitrophenyl isothiocyanate	View
499	1-Bromomethyl-4-nitrobenzene	View
500	1,4-Dicyano-tetrafluorobenzene	View
501	Benzyl isothiocyanate	View

10967/84 - QDB Compounds

QsarDB Repository

Schultz, T.W.; Hewitt, M.; Netzeva, T.I.; Cronin, M.T.D. Assessing Applicability Domains of Toxicological QSARs: Definition, Confidence in Predicted Values, and the Role of Mechanisms of Action. QSAR Comb. Sci. 2007, 26, 2, 238–254.

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