10967/76 - QDB Compounds

QsarDB Repository

Ellison, C.M.; Cronin, M.T.D.; Madden, J.C.; Schultz, T.W. Definition of the structural domain of the baseline non-polar narcosis model for Tetrahymena pyriformis. SAR QSAR Environ. Res. 2008, 19, 7-8, 751–783.

510 compounds | Property pIGC50: 40-h Tetrahymena toxicity as log(1/IGC50) [log(L/mmol)]

IDNamepIGC50Details
11-Heptanol i0.1View
2Hexyl alcohol i-0.38View
32-Propanol i-1.88View
41-Butanol i-1.43View
51-Pentanol i-1.07View
6Decyl alcohol i1.34View
71-Nonanol i0.86View
81-Octanol i0.67View
9Methyl alcohol i-2.67View
10Ethyl alcohol i-1.99View
111-Propanol i-1.75View
123-Methyl-2-butanol i-1View
13tert-Amylalcohol i-1.17View
142-Pentanol i-1.16View
152-Methyl-1-butanol i-0.95View
163-Pentanol i-1.24View
173-Methyl-1-butanol i-1.04View
18Neopentyl alcohol i-0.87View
19(+)-2-Butanol i-1.54View
202-Methyl-1-propanol i-1.37View
212-Methyl-2-propanol i-1.79View
22Cyclohexanol i-0.94View
232-Octanol i0View
241,4-Butanediol i-2.24View
251-Adamantanol i-0.08View
261,2-Propanediol i-2.51View
273-Hexanol i-0.85View
282-Heptanol i-0.47View
292-Hexanol i-0.93View
303-Heptanol i-0.49View
312-Octanol i-0.02View
321-Undecanol i1.95View
333,3-Dimethyl-1-butanol i-0.74View
344-Methyl-1-pentanol i-0.64View
353-Octanol i0.03View
363-Ethyl-2,2-dimethyl-3-pentanol i-0.17View
372-Ethyl-1-hexanol i0.17View
382-Nonanol i0.62View
39(±)-4-Decanol i0.85View
402-Propyl-1-pentanol i0.13View
412,5-Hexanediol i-1.96View
42(±)-1,2-Butanediol i-2.05View
43(±)-1,2-Hexanediol i-1.27View
44(±)-1,3-Butanediol i-2.3View
451,5-Pentanediol i-1.93View
461,6-Hexanediol i-1.49View
471,2-Decanediol i0.76View
481,10-Decanediol i0.22View
493,7-Dimethyl-3-octanol i0.34View
502-Methyl-2,4-pentanediol i-1.96View
512,4-Dimethyl-3-pentanol i-0.71View
52Isoborneol i0.15View
532-Dodecanol i1.66View
544-Dodecanol i1.65View
552-Decanol i0.99View
562-Undecanol i1.58View
573-Nonanol i0.36View
583-Octanol i-0.06View
591-Dodecanol i2.16View
601-Tridecanol i2.45View
611-Tetradecanol i1.67View
622-Tridecanol i2.17View
636-Tridecanol i2.24View
641,2-Pentanediol i-1.63View
652-Octanone i-0.15View
662-Butanone i-1.75View
673-Pentanone i-1.46View
685-Nonanone i0.07View
692-Decanone i0.58View
704-Heptanone i-0.67View
717-Tridecanone i1.52View
72Acetone i-2.15View
732-Nonanone i0.66View
745-Methyl-2-hexanone i-0.65View
752-Heptanone i-0.49View
762-Tridecanone i2.12View
772-Undecanone i1.53View
783-Methyl-2-butanone i-1.17View
79Methyl isobutyl ketone i-1.21View
802-Pentanone i-1.22View
812-Hexanone i-1.34View
822-Dodecanone i1.67View
833-Decanone i0.63View
84Cyclohexanone i-1.23View
853,3-Dimethyl-2-butanone i-1.44View
862-Methylcyclopentanone i-1.2View
872-Methylcyclohexanone i-0.81View
88Benzamide i-0.91View
892-Methylbenzamide i-0.95View
90Trimethylacetamide i-1.48View
91Hexanamide i-0.91View
92Acetamide i-2.32View
93Propionamide i-0.66View
94N-Butyramide i-1.79View
95Isovaleramide i-1.66View
96N-Methylacetamide i-1.98View
97N-Ethylacetamide i-1.7View
98N-Propylacetamide i-1.5View
99N-Tertbutylacetamide i-1.16View
100N,N-Dimethylacetamide i-1.95View
101N-Methylpropionamide i-1.53View
1022-Methylpropionamide i-1.88View
103N,N-Dimethylpropionamide i-1.57View
104N,N-Diethylacetamide i-1.54View
1054-Bromoanisole i0.4View
106Anisole i-0.48View
1074-Chloroanisole i0.6View
1084-Methylanisole i-0.12View
109Thioanisole i0.18View
1103,5-Dichloroanisole i0.93View
1112-Chloroanisole i0.22View
1123-Chloroanisole i0.29View
1134-Allyl anisole i0.64View
1142,3,4-Trichloroanisole i1.64View
115Phenylacetylene i-0.14View
1161-Phenyl-1-propyne i0.19View
117Allylbenzene i0.19View
1184-Xylene i0.12View
119Cumene i0.69View
1201,2,4-Trimethylbenzene i0.78View
121n-Butylbenzene i1.25View
122n-Amylbenzene i1.79View
123Bromobenzene i0.08View
1241-Bromo-4-ethylbenzene i0.67View
1254-Bromo-1-chlorobenzene i0.56View
1264-Fluorobromobenzene i0.11View
1271,4-Dibromobenzene i0.68View
128Iodobenzene i0.36View
129(2-Bromoethyl)benzene i0.42View
1301-Bromo-3-phenylpropane i0.69View
1311-Chloro-3-phenylpropane i0.5View
132(2-Chloroethyl)benzene i0.17View
133Chlorobenzene i-0.13View
1341,2,4-Trichlorobenzene i1.16View
1351,2-Dichlorobenzene i0.53View
1361,4-Dichlorobenzene i0.53View
1371-Bromo-2,3-dichlorobenzene i1.3View
1381-Bromo-2,6-dichlorobenzene i1.34View
1391,2,3-Trichlorobenzene i1.21View
1401,3-Dichlorobenzene i0.56View
1411,3,5-Trichlorobenzene i0.87View
142Benzene i-1.01View
1434-Isopropylbromobenzene i0.85View
1444-tert-Butylbromobenzene i0.75View
1454-Iodobromobenzene i0.35View
146Ethyl-4-methylbenzoate i0.68View
147Methyl-4-methoxybenzoate i0.31View
148Methyl-4-chlorobenzoate i0.42View
149Methyl benzoate i0.23View
150Ethyl benzoate i0.01View
151Propyl benzoate i0.42View
152Butyl benzoate i0.92View
153Benzyl benzoate i1.45View
154Phenyl benzoate i1.35View
155Methyl-4-methylbenzoate i0.23View
156Methyl 4-tert-butylbenzoate i0.92View
157Methyl-4-ethoxybenzoate i0.58View
158Methyl-4-bromobenzoate i0.6View
159Ethyl-4-methoxybenzoate i0.77View
160Ethyl-4-tertbutylbenzoate i1.42View
161Ethyl-4-chlorobenzoate i0.75View
162Ethyl-4-bromobenzoate i1.33View
163Ethyl-4-iodobenzoate i1.53View
164Ethyl-4-fluorobenzoate i0.01View
165n-Hexyl benzoate i1.94View
166Isobutyl benzoate i0.98View
167n-Amyl benzoate i1.37View
168Methyl-2,5-dichlorobenzoate i0.81View
1694-Biphenylmethanol i0.92View
170Benzyl alcohol i-0.92View
1714-Chlorobenzyl alcohol i0.25View
1724-Fluorobenzyl alcohol i-0.62View
173p-tert-Butylbenzyl alcohol i0.48View
1744-Isopropylbenzyl alcohol i0.18View
1754-Ethylbenzyl alcohol i0.07View
1764-Methylbenzyl alcohol i-0.49View
1773-Bromobenzyl alcohol i0.37View
1783-Methylbenzyl alcohol i-0.24View
1793-Fluorobenzyl alcohol i-0.39View
1802-Methylbenzyl alcohol i-0.43View
1812-Chlorobenzyl alcohol i-0.1View
1822-Bromobenzyl alcohol i0.1View
1832-Fluorobenzyl alcohol i-0.67View
1842-Iodobenzyl alcohol i0.33View
1852-Biphenyl methanol i0.82View
186Pentafluorobenzyl alcohol i-0.2View
1872-Phenyl-2-propanol i-0.57View
1883-Chlorobenzyl alcohol i0.15View
189Biphenyl i1.05View
1904-Phenyltoluene i1.66View
1914-Ethylbiphenyl i1.97View
1924-Fluorobiphenyl i0.53View
1933,3-Diphenyl-1-propanol i1.04View
1941,1-Diphenyl-2-propanol i0.75View
1952,2-Diphenylethanol i0.65View
196(±)-1,2-Diphenyl-2-propanol i0.8View
197Phenyl acetate i-0.23View
198Methyl phenoxyacetate i-0.21View
199Diethyl malonate i-1.03View
200Methyl acetate i-2View
201Ethyl acetate i-1.3View
202Propyl acetate i-1.33View
203Butyl acetate i-0.49View
204(±)-sec-Butyl acetate i-0.68View
205Amyl acetate i0.16View
206Ethyl propionate i-1.14View
207Butyl propionate i0.17View
208Isobutyl propionate i-0.64View
209tert-Butyl propionate i-0.41View
2102-Ethylbutyl acetate i-0.12View
211Methyl propionate i-1.61View
212Propyl propionate i-0.98View
213Methyl butyrate i-1.25View
214Ethyl butyrate i-0.49View
215Butyl butyrate i0.52View
216Methyl nonanoate i1.04View
217Methyl octanoate i0.52View
218Methyl heptanoate i0.1View
219Methyl hexanoate i-0.56View
220Hexyl acetate i-0.04View
221Methyl undecanoate i1.42View
222Methyl phenylacetate i-0.4View
223Allyl butyrate i-0.64View
224Methyl valerate i-0.97View
225(±)-Ethyl-2-methylbutyrate i-0.89View
226Methyl decanoate i1.38View
227Decyl acetate i1.88View
228Ethyl caproate i-0.19View
229Dimethyl phthalate i-0.52View
230Diethyl phthalate i0.1View
231(±)-d-Decanolactone i-0.08View
232Allyl hexanoate i0.21View
233Dibutyl phthalate i1.6View
234Dipropyl phthalate i0.98View
235Ethyl valerate i-0.36View
236Amyl propionate i-0.04View
237Propyl butyrate i-0.41View
238Propyl valerate i0.01View
239Allyl heptanoate i0.73View
240Ethyl levulinate i-1.4View
2415-Chloropentyl acetate i-0.13View
242Dibutyl isophthalate i1.44View
243Vinyl benzoate i0.08View
244Vinyl 4-tert-butyl benzoate i1.57View
245n-Caproic acid vinyl ester i0.08View
246Ethyl-(R)-(-)-4-cyano-3-hydroxybutyrate i-1.64View
247Ethyl-(R)-(-)-3-hydroxybutyrate i-1.53View
248Ethyl (S)-(+)-3-hydroxybutyrate i-1.53View
249Ethyl-2-hydroxyisobutyrate i-1.57View
250(-)-Bornyl acetate i0.68View
251Cinnamyl acetate i0.59View
252Phenethyl isovalerate i1.1View
253Methyl formate i-1.5View
254Propyl formate i-1.46View
255Butyl formate i-1.15View
256Isobutyl formate i-1.33View
257tert-Butyl formate i-0.41View
258Ethyl isovalerate i-0.72View
259Allyl acetate i0.48View
260Octyl acetate i1.06View
261(trans)-2-Butenyl acetate i-0.87View
262Allyl propionate i-0.88View
263n-Hexyl formate i-0.38View
264n-Amyl formate i-0.78View
265Ethyl 3,3-diethoxyacrylate i-0.65View
266Methyl trans-3-pentenoate i-0.28View
2671-Cyclohexen-1-yl acetate i-0.4View
268Isopropyl acetate i-1.59View
269Isobutyl acetate i-1.27View
270Isobutyl isobutyrate i-0.59View
271Methyl trimethylacetate i-1.28View
272Ethyl isobutyrate i-1.27View
273(±)-Methyl-2-methylbutyrate i-1.17View
274n-Caprylic acid vinyl ester i-0.3View
275Allyl decanoate i0.48View
276tert-Butyl acetate i-1.49View
277Pentyl ether i1.09View
2782-Butoxyethanol i-1.37View
279Solketal i-1.79View
280Phenetole i-0.14View
2812,3-Benzofuran i-0.11View
282Dibenzofuran i1.42View
2832-Methylbenzofuran i0.62View
2842,5-Dimethylfuran i-0.48View
2852,3-Dimethylfuran i-0.51View
2862-Ethylfuran i-0.52View
2873-Bromofuran i-0.48View
2881-Bromoheptane i1.49View
2891-Bromohexane i0.94View
2901-Bromobutane i-0.18View
2911-Bromooctane i1.87View
2921-Bromopentane i0.48View
2931,2-Dibromohexane i1.15View
2941,6-Dibromohexane i1.05View
2953,4-Dibromohexane i1View
2962-Bromopentane i0.21View
2971-Bromo-3-methylbutane i0.25View
2981-Bromo-2-methylpropane i-0.32View
2995-Chloro-1-pentyne i-0.49View
3001-Chloroheptane i1.36View
3011-Iodopropane i-0.39View
3021-Chloropentane i0.17View
3031-Iodobutane i0.3View
3041-Chlorohexane i0.78View
3051-Chlorooctane i0.67View
306Chlorocyclopentane i-0.35View
3071-Chlorobutane i-0.91View
308Cyclohexene i-0.01View
309n-Hexane i0.72View
310n-Pentane i-0.2View
311Naphthalene i0.33View
3121-Methylnaphthalene i0.74View
3131-Methoxynaphthalene i0.8View
3141-Ethoxynaphthalene i1.25View
3151-Phenylnaphthalene i2.04View
3162-Methylnaphthalene i1.08View
3171,4-Dimethylnaphthalene i1.43View
3181,2-Dimethylnaphthalene i1.31View
3192-Vinylnaphthalene i1.24View
320Styrene i-0.02View
3211-Naphthalenemethanol i0.13View
3221-Naphthaleneethanol i0.27View
3232-Naphthalene methanol i0.39View
3242-Naphthaleneethanol i0.49View
3251-Fluoronaphthalene i0.39View
3261-Chloronaphthalene i0.81View
3271-Bromonaphthalene i1.86View
3281-Iodonaphthalene i2.17View
3291-Chloromethylnaphthalene i0.43View
3301-Ethylnaphthalene i0.89View
3314-Bromobenzonitrile i0.31View
332Benzonitrile i-0.5View
3334-Fluorobenzonitrile i-0.26View
3342-Tolunitrile i-0.24View
3353-Tolunitrile i-0.24View
3364-Tolunitrile i-0.1View
3374-Bromophenyl acetonitrile i0.6View
3383-Chlorobenzonitrile i-0.05View
3394-Chlorobenzonitrile i0View
3404-Biphenylcarbonitrile i1.24View
341Benzyl cyanide i-0.36View
342Octylcyanide i0.62View
343Undecylcyanide i1.9View
344Butyronitrile i-1.44View
345Acetonitrile i-2.28View
346Hexanenitrile i-0.38View
347Propionitrile i-1.97View
348Heptylcyanide i0.28View
349Undecanenitrile i1.65View
350Valeronitrile i-1.01View
351Hydrocinnamonitrile i-0.16View
3524-Phenylbutyronitrile i0.14View
353Trimethylacetonitrile i-1.33View
354Isovaleronitrile i-0.88View
355α-Methylbenzyl cyanide i0.01View
356Isobutyronitrile i-1.75View
357Heptannitrile i-0.24View
358Allyl cyanide i-1.48View
3594-Methylvaleronitrile i-0.79View
360trans-3-Pentennitrile i-0.95View
3611,6-Dicyanohexane i-0.77View
3621,4-Dicyanobutane i-1.54View
3631-Nitrobutane i-0.69View
3641-Nitrohexane i0.04View
3651-Nitropropane i-0.99View
3661-Nitropentane i-0.41View
3671-Phenyl-1,2-propanedione-2-oxime i-0.04View
368Acetaldoxime i-1.61View
3692-Butanone oxime i-1.07View
3702-Heptanone oxime i0.1View
371Cyclohexanone oxime i-0.8View
372Phenethyl alcohol i-0.68View
3734-Chlorophenethyl alcohol i0.32View
3744-Methylphenethyl alcohol i-0.26View
375sec-Phenethyl alcohol i-0.82View
3762-Phenyl-1-propanol i-0.4View
377(±)-1-Phenyl-2-pentanol i0.16View
378β-Ethylphenethyl alcohol i-0.11View
379(±)-a-ethylphenethyl alcohol i-0.16View
380Benzo[h]quinoline i1.31View
3811,7-Phenanthroline i1.07View
382Quinoline i0.08View
3834,7-Phenanthroline i1.14View
3844-Acetylbiphenyl i0.92View
3854-Bromobenzophenone i1.26View
386Benzophenone i0.87View
3874-Chlorobenzophenone i1.5View
3884-Methyl-benzophenone i1.4View
3893-Chlorobenzophenone i1.55View
3902-Methylbenzophenone i1.37View
3912-Fluorobenzophenone i0.96View
392Acetophenone i-0.46View
393Propiophenone i-0.07View
394Butyrophenone i0.21View
395Octanophenone i1.89View
396Hexanophenone i1.19View
397Valerophenone i0.56View
398Heptanophenone i1.56View
3992,2,2-Trifluoroacetophenone i-0.01View
4001-Phenyl-2-butanone i-0.21View
4014-Acetylanisole i-0.13View
4024-Methylpyridine i-0.88View
4034-Ethylpyridine i-0.46View
4044-Chloropyridine HCl i-0.86View
4052-Methylpyridine i-1.01View
4063-Methylpyridine i-0.99View
4072-Chloropyridine i-0.84View
4083-Chloropyridine i-0.71View
4092-Phenylpyridine i0.27View
4103-Phenylpyridine i0.47View
4112-Benzylpyridine i0.38View
4123-Benzylpyridine i0.68View
413Pyrazine i-1.88View
4143,4-Lutidine i-0.5View
4156-Chloro-2-picoline i-0.48View
4165-Ethyl-2-methylpyridine i-0.18View
4172,4-Lutidine i-0.65View
4183-Bromopyridine i-0.52View
4192-Bromopyridine i-0.54View
4202-Fluoropyridine i-1.2View
4212-Ethylpyridine i-0.87View
4224-Bromo-2,3,5,6-tetrafluoropyridine i-0.13View
423Ethyl picolinate i-0.92View
424Ethyl 3-pyridylacetate i-0.94View
4252,3,5,6-Tetrafluoropyridine i-0.61View
426Pyridine i-1.32View
4274-Bromopyridine HCl i-0.56View
4284-Benzoylpyridine i-0.09View
4294-tert-Butylpyridine i0.2View
430Phenyl vinyl sulfide i0.42View
431Allyl phenyl sulfide i0.69View
432Ethyl phenyl sulfide i0.3View
433Phenyl n-propyl sulfide i0.86View
434Phenyl propargyl sulfide i0.54View
435Propyl sulphide i0View
436Butyl sulphide i1.04View
4371,4-Dithiane i-0.11View
438Diethyl sulphide i-0.98View
439Diallyl sulphide i-0.31View
4402-Bromoethylphenylsulfide i0.39View
441Methyl sulfone i-2.2View
442Ethyl sulfone i-1.84View
443Butyl sulfone i-0.26View
444Ethyl phenyl sulfone i-0.75View
445Di-n-propyl sulfoxide i-1.22View
446Butyl sulfoxide i-0.26View
447Dimethylsulfoxide i-2.45View
4481-Heptanethiol i1.02View
4491,6-Hexanedithiol i0.63View
450Cyclohexyl mercaptan i0View
4511,8-Octanedithiol i1.19View
4521-Benzothiophene i0.26View
4532,2′-Bithiophene i1.04View
454Ethyl 2-thiopheneacetate i0.27View
4553,3′-Bithiophene i1View
456Ethyl 2-thiophenecarboxylate i0.03View
4573-Butylthiophene i0.96View
4582-Chlorothiophene i-0.59View
4593-Methylthiophene i-0.7View
460Thiophene i-1.44View
4612-Ethylthiophene i-0.43View
4624-Bromotoluene i0.47View
463Benzyl chloride i0.06View
464α,α-Dichlorotoluene i0.11View
465Benzyl bromide i0.64View
4663,4-Dichlorotoluene i1.07View
467Benzal bromide i0.64View
468α,α,α-Trichlorotoluene i-0.27View
469Toluene i-0.5View
4702-Methyl-3-butyn-2-ol i-1.49View
471cis-3-Hexen-1-ol i-0.81View
4723-Buten-1-ol i-1.7View
4733-Methyl-2-buten-1-ol i-1.24View
474cis-2-Penten-1-ol i-1.12View
4753-Methyl-3-buten-1-ol i-1.18View
4762-Methyl-3-buten-2-ol i-1.39View
4774-Penten-1-ol i-1.25View
4783-Penten-2-ol i-1.4View
4791-Penten-3-ol i-1.35View
4801-Hexen-3-ol i-0.81View
4812-Buten-1-ol i-1.47View
4824-Hexen-1-ol i-0.75View
4832-Methyl-2-propen-1-ol i-1.66View
4845-Hexen-1-ol i-0.84View
4855-Hexyn-1-ol i-1.29View
486cis-2-Butene-1,4-diol i-2.21View
487trans-3-Hexen-1-ol i-0.78View
4883-Methyl-1-hexyn-3-ol i-0.9View
4892,5-Dimethyl-3-hexyne-2,5-diol i-1.58View
4903,5-Dimethyl-1-hexyne-3-ol i-0.55View
4914-Methyl-2-heptyn-4-ol i-0.48View
492Caprolactone i-1.26View
4935-Methyl-5-hexen-2-one i-0.87View
4946-Methyl-5-hepten-2-one i-0.45View
4954,6-Dimethyl-α-pyrone i-0.93View
4965-Hexen-2-one i-1.14View
4975-Phenyl-1-pentanol i0.53View
4983-Phenyl-1-propanol i-0.27View
4994-Phenyl-1-butanol i0.12View
500(S)-1-Phenyl-1-butanol i-0.09View
501(R)-1-Phenyl-1-butanol i-0.01View
502(±)-2-Phenyl-2-butanol i0.06View
503(±)-1-Phenyl-1-propanol i-0.43View
5041-Phenyl-2-propanol i-0.62View
505α,α-dimethylbenzenepropanol i-0.07View
5066-Phenyl-1-hexanol i0.87View
5073-Phenyl-1-butanol i0.01View
5082-Methyl-1-phenyl-2-propanol i-0.41View
5091-Indanol i-0.58View
5102-Indanol i-0.69View

Bibliography

  1. Ellison, C. M.; Cronin, M. T. D.; Madden, J. C.; Schultz, T. W. Definition of the structural domain of the baseline non-polar narcosis model for Tetrahymena pyriformis. SAR QSAR Environ. Res. 2008, 19, 751–783. http://dx.doi.org/10.1080/10629360802550366

  2. Schultz, T. W. TETRATOX: Tetrahymena pyriformis population growth impairment endpoint - a surrogate for fish lethality. Toxicol. Mech. Meth. 1997, 7, 289–309. http://dx.doi.org/10.1080/105172397243079