Schultz, T.W.; Cronin, M.T.D.; Netzeva, T.I.; Aptula, A.O. Structure-Toxicity Relationships for Aliphatic Chemicals Evaluated with Tetrahymena pyriformis. Chem. Res. Toxicol. 2002, 15, 12, 1602–1609.

500 compounds

ID	Name	Details
1	methyl alcohol	View
2	ethyl alcohol	View
3	1-propanol	View
4	2-propanol)	View
5	1-butanol	View
6	(+/-)-2-butanol	View
7	2-methyl-1-propanol	View
8	1-pentanol	View
9	2-pentanol	View
10	3-pentanol	View
11	3-methyl-2-butanol	View
12	tert-amylalcohol	View
13	2-methyl-1-butanol	View
14	3-methyl-1-butanol	View
15	2,2-dimethyl-1-propanol	View
16	2-methyl-2-propanol	View
17	2-butoxyethanol	View
18	1-hexanol	View
19	3,3-dimethyl-1-butanol	View
20	4-methyl-1-pentanol	View
21	1-heptanol	View
22	2,4-dimethyl-3-pentanol	View
23	1-octanol	View
24	2-octanol	View
25	3-octanol	View
26	2-ethyl-1-hexanol	View
27	2-propyl-1-pentanol	View
28	1-nonanol	View
29	2-nonanol	View
30	3-ethyl-2,2-dimethyl-3-pentanol	View
31	1-decanol	View
32	(+/-)-4-decanol	View
33	3,7-dimethyl-3-octanol	View
34	1-undecanol	View
35	1-dodecanol	View
36	1-tridecanol	View
37	Cyclohexanol	View
38	(+/-)-1,2-butanediol	View
39	(+/-)-1,3-butanediol	View
40	1,4-butanediol	View
41	1,2-pentanediol	View
42	1,5-pentanediol	View
43	2-methyl-2,4-pentanediol	View
44	(+/-)-1,2-hexanediol	View
45	1,6-hexanediol	View
46	2,5-hexanediol	View
47	1,2-decanediol	View
48	1,10-decanediol	View
49	3-buten-1-ol	View
50	3-methyl-3-buten-1-ol	View
51	2-methyl-3-buten-2-ol	View
52	4-penten-1-ol	View
53	4-penten-2-ol	View
54	4-pentyn-1-ol	View
55	2-methyl-3-butyn-2-ol	View
56	trans-3-hexen-1ol	View
57	cis-3-hexen-1-ol	View
58	5-hexyn-1-ol	View
59	3-methyl-1-pentyn-3-ol	View
60	4-methyl-2-heptyn-4-ol	View
61	2,5-dimethyl-3-hexyne-2,5-diol	View
62	3,5-dimethyl-1-hexyne-3-ol	View
63	4-hexen-1-ol	View
64	5-hexen-1-ol	View
65	3-butyn-1-ol	View
66	3-pentyn-1-ol	View
67	(+/-)-4-pentyn-2-ol	View
68	3-hexyn-1-ol	View
69	5-hexyn-3-ol	View
70	3-heptyn-1-ol	View
71	4-heptyn-2-ol	View
72	3-octyn-1-ol	View
73	5-octyn-3-ol	View
74	5-nonyl-3-ol (TECH.)	View
75	3-nonyn-1-ol	View
76	3-decyn-1-ol	View
77	3-tetradecyn-1-ol	View
78	2-propen-1-ol	View
79	2-buten-1-ol	View
80	2-methyl-2-propen-1-ol	View
81	(+/-)-3-buten-2-ol	View
82	cis-2-buten-1,4-diol	View
83	3-methyl-2-buten-1-ol	View
84	cis-2-penten-1-ol	View
85	3-penten-2-ol	View
86	1-penten-3-ol	View
87	trans-2-hexen-1-ol	View
88	1-hexen-3-ol	View
89	cis-2-hexen-1-ol	View
90	trans-2-hepten-1-ol	View
91	trans-2-octen-1-ol	View
92	cis-2-nonen-1-ol	View
93	trans-2-nonen-1-ol	View
94	2-decen-1-ol	View
95	trans-2-undecen-1-ol	View
96	2-dodecen-1-ol	View
97	methyl acetate	View
98	ethyl acetate	View
99	propyl acetate	View
100	isopropyl acetate	View
101	butyl acetate	View
102	(+/-)-sec-butyl acetate	View
103	amyl acetate	View
104	hexyl acetate	View
105	2-ethylbutyl acetate	View
106	octyl acetate	View
107	decyl acetate	View
108	ethyl propionate	View
109	butyl propionate	View
110	isobutyl propionate	View
111	propyl propionate	View
112	tert butyl propionate	View
113	ethyl butyrate	View
114	ethyl isobutyrate	View
115	(+/-)-ethyl-2-methylbutyrate	View
116	ethyl valerate	View
117	ethyl isovalerate	View
118	propyl butyrate	View
119	butyl butyrate	View
120	propyl valerate	View
121	amyl propionate	View
122	isobutyl isobutyrate	View
123	ethyl hexanoate	View
124	methyl propionate	View
125	methyl butyrate	View
126	methyl valerate	View
127	(+/-)-methyl-2-methylbutyrate	View
128	methyl hexanoate	View
129	methyl heptanoate	View
130	methyl octanoate	View
131	methyl nonanoate	View
132	methyl decanoate	View
133	methyl undecanoate	View
134	methyl formate	View
135	propyl formate	View
136	butyl formate	View
137	isobutyl formate	View
138	tert butyl formate	View
139	n-hexyl formate	View
140	n-amyl formate	View
141	allyl propionate	View
142	allyl butyrate	View
143	allyl hexanoate	View
144	allyl heptanoate	View
145	isopropenyl acetate	View
146	vinyl acetate	View
147	vinyl-2-ethylhexanoate	View
148	propargyl acetate	View
149	propargyl propionate	View
150	vinyl propionate	View
151	vinyl butyrate	View
152	methyl trans-3-pentenoate	View
153	2-butynyl acetate	View
154	acetone	View
155	2-butanone	View
156	2-pentanone	View
157	3-pentanone	View
158	3-methyl-2-butanone	View
159	2-hexanone	View
160	4-methyl-2-pentanone	View
161	cyclohexanone	View
162	3,3-dimethyl-2-butanone	View
163	2-heptanone	View
164	5-methyl-2-hexanone	View
165	4-heptanone	View
166	2-octanone	View
167	2-nonanone	View
168	5-nonanone	View
169	2-decanone	View
170	3-decanone	View
171	2-undecanone	View
172	2-dodecanone	View
173	2-tridecanone	View
174	7-tridecanone	View
175	5-hexen-2-one	View
176	5-methyl-5-hexen-2-one	View
177	6-methyl-5-hepten-2-one	View
178	methyl cyanide	View
179	ethyl cyanide	View
180	propyl cyanide	View
181	isopropyl cyanide	View
182	butyl cyanide	View
183	isobutyl cyanide	View
184	tert-butyl cyanide	View
185	pentyl cyanide	View
186	isopentyl cyanide	View
187	hexyl cyanide	View
188	heptyl cyanide	View
189	octyl cyanide	View
190	decyl cyanide	View
191	undecyl cyanide	View
192	allyl cyanide	View
193	trans-3-pentenitrile	View
194	1-bromobutane	View
195	1-bromopentane	View
196	1-bromohexane	View
197	1-bromoheptane	View
198	1-bromooctane	View
199	1,2-dibromohexane	View
200	1,6-dibromohexane	View
201	3,4-dibromohexane	View
202	propyl sulfide	View
203	butyl sulfide	View
204	1-heptanethiol	View
205	1,6-hexanedithiol	View
206	cyclohexyl mercaptan	View
207	1,8-octanedithiol	View
208	dimethylsulfoxide	View
209	n-propylsulfoxide	View
210	butyl sulfoxide	View
211	di-n-propyl sulfite	View
212	butyl sulfone	View
213	diethyl sulfate	View
214	di-n-butyl sulfate	View
215	acetaldoxime	View
216	acetone oxime	View
217	2-butanone oxime	View
218	cyclohexanone oxime	View
219	2-heptanone oxime	View
220	methyl carbamate	View
221	ethyl carbamate	View
222	n-butylcarbamate	View
223	diethyl malonate	View
224	diethyl sebaccate	View
225	diethyl suberate	View
226	diethyl succinate	View
227	dimethyl malonate	View
228	dibutyl adipate	View
229	dimethyl succinate	View
230	diethyl adipate	View
231	dimethyl brassylate	View
232	dimethyl sebaccate	View
233	dimethyl suberate	View
234	dimethyl glutarate	View
235	diethyl pimelate	View
236	dibutyl suberate	View
237	diethyl isopropylidene malonate	View
238	diethyl butylmalonate	View
239	diethyl ethylmalonate	View
240	diethyl-3-oxopimelate	View
241	diethyl-4-oxopimelate	View
242	diethyl methylmalonate	View
243	diethyl propylmalonate	View
244	diethyl acetamidomalonate	View
245	diethyl allylmalonate	View
246	dibutyl succinate	View
247	propionic acid sodium salt	View
248	butyric acid,sodium salt	View
249	hexanoic acid sodium salt	View
250	octanoic acid sodium salt	View
251	malonic acid disodium salt monohydrate	View
252	succinic acid disodium salt	View
253	propionaldehyde	View
254	butyraldehyde	View
255	isobutyraldehyde	View
256	valeraldehyde	View
257	2-methyl-buteraldehyde	View
258	hexylaldehyde	View
259	2-methylvaleraldehyde	View
260	2-ethylbutyraldehyde	View
261	3,3-dimethyl butyraldehyde	View
262	heptaldehyde	View
263	octyl aldehyde	View
264	2-ethylhexanal	View
265	nonyl aldehyde	View
266	decyl aldehyde	View
267	undecylic aldehyde	View
268	dodecyl aldehyde	View
269	trans-4-decen-1-al	View
270	cis-7-decen-1-al	View
271	β-propiolactone (TECH)	View
272	γ-butyrolactone	View
273	(+/-)-β-butyrolactone	View
274	γ-valerolactone	View
275	γ-caprolactone	View
276	ε-caprolactone	View
277	α-methyl-δ-butyrolactone	View
278	γ-octanoic lactone	View
279	γ -nonanoic lactone	View
280	γ -decanolactone	View
281	(+/-)-δ-decanolactone	View
282	2-propyn-1-ol	View
283	2-butyn-1-ol	View
284	3-butyn-2-ol	View
285	2-butyn-1,4-diol	View
286	1-pentyn-3-ol	View
287	2-pentyn-1-ol	View
288	2-penten-4-yn-1-ol	View
289	1-hexyn-3-ol	View
290	2-hexyn-1-ol	View
291	3-hexyn-2-ol	View
292	4-hexyn-3-ol	View
293	3-hexyne-2,5-diol	View
294	1-heptyn-3-ol	View
295	2-heptyn-1-ol	View
296	4-heptyn-3-ol	View
297	2-octyn-1-ol	View
298	2-nonyn-1-ol	View
299	2-decyn-1-ol	View
300	2-tridecyn-1-ol	View
301	4-methyl-1-pentyn-3-ol	View
302	5-methyl-1-hexyn-3-ol	View
303	4-methyl-1-heptyn-3-ol	View
304	2-methyl-5-octyn-4-ol	View
305	2-bromoethanol	View
306	3-bromo-1-propanol	View
307	2-chloroethanol	View
308	1-chloro-2-propanol	View
309	3-chloro-1-propanol	View
310	4-chloro-1-butanol	View
311	3-chloro-2,2-dimethyl-1-propanol	View
312	2,2-dichloroethanol	View
313	2,2,2-trichloroethanol	View
314	1,3-dichloro-2-propanol	View
315	6-chloro-1-hexanol	View
316	8-chloro-1-octanol	View
317	6-bromo-1-hexanol	View
318	8-bromo-1-octanol	View
319	2,2,2-tribromoethanol	View
320	3-bromo-2,2-dimethyl-1-propanol	View
321	1-bromo-2-propanol (TECH.)	View
322	2,3-dibromopropanol	View
323	4-bromobutylacetate	View
324	5-chloropentylacetate	View
325	methyl-5-bromovalerate	View
326	5-bromopentylacetate	View
327	ethyl-5-bromovalerate	View
328	ethyl-6-bromohexanoate	View
329	ethyl-3-bromopropionate	View
330	ethyl 3-chloropropionate	View
331	ethyl 4-chlorobutyrate	View
332	ethyl-4-bromobutyrate	View
333	4-bromobutyronitrile	View
334	5-bromovaleronitrile	View
335	7-bromoheptanonitrile	View
336	3-chloropropionitrile	View
337	4-chlorobutyronitrile	View
338	5-chlorovaleronitrile	View
339	7-chloroheptanonitrile	View
340	4-bromobutyric acid (non-neutralized)	View
341	5-bromovaleric acid (non-neutralized)	View
342	8-bromooctanoic acid (non-neutralized)	View
343	6-bromohexanoic acid (non-neutralized)	View
344	3-bromopropionic acid (non-neutralized)	View
345	4-chlorobutyric acid (non-neutralized)	View
346	3-chloropropionic acid (non-neutralized)	View
347	5-chlorovaleric acid (non-neutralized)	View
348	2-bromobutyric acid (non-neutralized)	View
349	2-bromoisobutyric acid (non-neutralized)	View
350	2-bromoisovaleric acid (non-neutralized)	View
351	2-bromovaleric acid (non-neutralized)	View
352	2-bromooctanoic acid (non-neutralized)	View
353	2-bromohexanoic acid (non-neutralized)	View
355	acetic hydrazide	View
356	butyric acid hydrazide	View
357	adipic dihydrazide	View
354	formylhydrazine	View
358	succinonitrile	View
359	glutaronitrile	View
360	1,4-dicyanobutane	View
361	2,4-pentanedione	View
362	1,3-cyclohexanedione (neutralized)	View
363	1,4-cyclohexanedione	View
364	2,5-hexanedione	View
365	3,5-heptanedione	View
366	2,4-octanedione	View
367	2,4-nonanedione	View
368	ethanolamine (neutralized)	View
369	3-amino-1-propanol (neutralized)	View
370	2-(methylamino) ethanol (neutralized)	View
371	4-amino-1-butanol (non-neutralized)	View
372	2-(ethylamino)ethanol (neutralized)	View
373	2-amino-2-methyl-propanol (neutralized)	View
374	5-amino-1-pentanol (neutralized)	View
375	2-(propylamino) ethanol (neutralized)	View
376	DL-2-amino-1-pentanol (non-neutralized)	View
377	3-amino-2,2-dimethyl-1-propanol (non-neutralized)	View
378	6-amino-1-hexanol (non-neutralized)	View
379	DL-2-amino-1-hexanol TECH (non-neutralized)	View
380	DL-2-amino-3-methyl-1-butanol (non-neutralized)	View
381	2-amino-3,3-dimethyl-butanol (non-neutralized)	View
382	2-amino-3-methyl-1-pentanol (non-neutralized)	View
383	2-amino-4-methyl-pentanol (non-neutralized)	View
384	N,N-(neutralized) diethylethanolamine (neutralized)	View
385	2-(tert.butylamino) ethano l (neutralized)	View
386	diethanolamine (neutralized)	View
387	(+/-)-3-amino-1,2-pro-panediol (neutralized)	View
388	1,3-diamino-2-hydroxy -propane (neutralized)	View
389	2-amino-1,3-pro-panediol (neutralized)	View
390	N-methyldiethanol amine (neutralized)	View
391	3-(methylamino)-1,2-propanediol (neutralized)	View
392	triethanolamine (non-neutralized)	View
393	propylamine	View
394	butylamine	View
395	n-methylpropylamine	View
396	amylamine	View
397	n-methylbutylamine	View
398	hexylamine	View
399	heptylamine	View
400	octylamine	View
401	nonylamine	View
402	decylamine	View
403	undecylamine	View
404	isopropylamine	View
405	isobutylamine	View
406	n,n-dimethylethylamine	View
407	(+/-)-secbutylamine	View
408	isoamylamine	View
409	1-methylbutylamine	View
410	1-ethylpropylamine	View
411	2-methylbutylamine	View
412	n,n-diethylmethylamine	View
413	tert-butylamine	View
414	tert-amylamine	View
415	(+/-)-1,2-dimethyl-propylamine	View
416	propargylamine	View
417	n-methylpropargylamine	View
418	1-dimethylamino-2-propyne	View
419	1,1-dimethylpro pargylamine	View
420	2-methoxyethylamine (neutralized)	View
421	3-methoxypropylamine (neutralized)	View
422	3-ethoxypropylamine (neutralized)	View
423	(+/-)-2-amino-1-methoxy propane (non-neutralized)	View
424	1,3-diaminopropane	View
425	propionic acid (non-neutralized)	View
426	butyric acid (non-neutralized)	View
427	valeric acid (non-neutralized)	View
428	hexanoic acid (non-neutralized)	View
429	heptanoic acid (non-neutralized)	View
430	octanoic acid (non-neutralized)	View
431	nonanoic acid (non-neutralized)	View
432	decanoic acid (non-neutralized)	View
433	undecanoic acid (non-neutralized)	View
434	isobutyric acid (non-neutralized)	View
435	isovaleric acid (non-neutralized)	View
436	trimethylacetic acid (non-neutralized)	View
437	3-methylvaleric acid (non-neutralized)	View
438	4-methylvaleric acid (non-neutralized)	View
439	2-ethylbutyric acid (non-neutralized)	View
440	2-propylpentanoic acid	View
441	2-ethylhexanoic acid (non-neutralized)	View
442	vinylacetic acid	View
443	trans-3-hexenoic acid (non-neutralized)	View
444	malonic acid (non-neutralized)	View
445	succinic acid (non-neutralized)	View
446	glutaric acid (non-neutralized)	View
447	adipic acid (non-neutralized)	View
448	pimelic acid (non-neutralized)	View
449	3,3-dimethylglutaric acid (non-neutralized)	View
450	suberic acid (non-neutralized)	View
451	sebacic acid (non-neutralized)	View
452	1,10-decanedicar boxylic acid (non-neutralized)	View
453	crotonic acid (non-neutralized)	View
454	trans-2-pentenoic acid (non-neutralized)	View
455	trans-2-hexenoic acid (non-neutralized)	View
456	2-octenoic acid (non-neutralized)	View
457	trans-2-nonenoic acid (non-neutralized)	View
458	propiolic acid (non-neutralized)	View
459	2-octynoic acid (non-neutralized)	View
460	α-nonynoic acid (non-neutralized)	View
461	ethylisothiocyanate	View
462	propylisothiocyanate	View
463	butyl isothiocyanate	View
464	amylisothiocyanate	View
465	hexylisothiocyanate	View
466	tert-amylisothiocyanate	View
467	allyl isothiocyanate	View
468	1,3-propylene diisothiocyanate	View
469	valeryl chloride	View
470	hexanoyl chloride	View
471	heptanoyl chloride	View
472	octanoyl chloride	View
473	ethyl-2-bromovalerate	View
474	ethyl-2-bromohexanoate	View
475	ethyl-2-bromopropionate	View
476	methyl-2-bromobutyrate	View
477	ethyl-2-bromobutyrate	View
478	ethyl 2,3-dibromopropionate	View
479	ethyl 2,3-dibromobutyrate	View
480	ethyl 2-bromoisovalerate	View
481	ethyl 2-bromooctanoate	View
482	ethyl 2-chloropropionate	View
483	diethyl chloromalonate	View
484	ethyl-2-bromoiosbutyrate	View
485	1,1-dichloroacetone	View
486	3-chloro-2-butanone	View
487	1-bromo-3,3-dimethyl-2-butanone	View
488	3-chloro-2,4-pentanedione	View
489	1,4-dibromo-2,3-butanedione	View
490	2,4-dibromo-2,4-dimethyl-3-pentanone	View
491	2,5-dibromo-3,4-hexanedione	View
492	1,4-dibromo-2-butene	View
493	2-chloropropionitrile	View
494	chloroacetonitrile	View
495	dichloroacetonitrile	View
496	2-bromopropionitrile	View
497	1,3-dichloroacetone	View
498	Trichloroacetonitrile	View
499	Bromoacetonitrile	View
500	Dibromoacetonitrile	View

10967/11 - QDB Compounds

QsarDB Repository

Schultz, T.W.; Cronin, M.T.D.; Netzeva, T.I.; Aptula, A.O. Structure-Toxicity Relationships for Aliphatic Chemicals Evaluated with Tetrahymena pyriformis. Chem. Res. Toxicol. 2002, 15, 12, 1602–1609.

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