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.

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

IDNamepIGC50Details
1methyl alcohol-2.6656View
2ethyl alcohol-1.9912View
31-propanol-1.7464View
42-propanol)-1.8819View
51-butanol-1.4306View
6(+/-)-2-butanol-1.5420View
72-methyl-1-propanol-1.3724View
81-pentanol-1.0304View
92-pentanol-1.1596View
103-pentanol-1.2437View
113-methyl-2-butanol-0.9959View
12tert-amylalcohol-1.1729View
132-methyl-1-butanol-0.9528View
143-methyl-1-butanol-1.0359View
152,2-dimethyl-1-propanol-0.8702View
162-methyl-2-propanol-1.7911View
172-butoxyethanol-1.3743View
181-hexanol-0.3789View
193,3-dimethyl-1-butanol-0.7368View
204-methyl-1-pentanol-0.6372View
211-heptanol0.1050View
222,4-dimethyl-3-pentanol-0.7052View
231-octanol0.5827View
242-octanol0.0011View
253-octanol0.0309View
262-ethyl-1-hexanol0.1673View
272-propyl-1-pentanol0.1344View
281-nonanol0.8551View
292-nonanol0.6183View
303-ethyl-2,2-dimethyl-3-pentanol-0.1691View
311-decanol1.3354View
32(+/-)-4-decanol0.8499View
333,7-dimethyl-3-octanol0.3404View
341-undecanol1.9547View
351-dodecanol2.1612View
361-tridecanol2.4497View
37Cyclohexanol-0.7659View
38(+/-)-1,2-butanediol-2.0482View
39(+/-)-1,3-butanediol-2.3013View
401,4-butanediol-2.2365View
411,2-pentanediol-1.6269View
421,5-pentanediol-1.9344View
432-methyl-2,4-pentanediol-1.9531View
44(+/-)-1,2-hexanediol-1.2669View
451,6-hexanediol-1.4946View
462,5-hexanediol-1.9598View
471,2-decanediol0.7640View
481,10-decanediol0.2240View
493-buten-1-ol-1.6952View
503-methyl-3-buten-1-ol-1.1848View
512-methyl-3-buten-2-ol-1.3889View
524-penten-1-ol-1.2151View
534-penten-2-ol-1.5172View
544-pentyn-1-ol-1.4204View
552-methyl-3-butyn-2-ol-1.3114View
56trans-3-hexen-1ol-0.7772View
57cis-3-hexen-1-ol-0.8091View
585-hexyn-1-ol-1.2948View
593-methyl-1-pentyn-3-ol-1.3226View
604-methyl-2-heptyn-4-ol-0.4815View
612,5-dimethyl-3-hexyne-2,5-diol-1.5849View
623,5-dimethyl-1-hexyne-3-ol-0.5530View
634-hexen-1-ol-0.7540View
645-hexen-1-ol-0.8411View
653-butyn-1-ol-1.8390View
663-pentyn-1-ol-1.1750View
67(+/-)-4-pentyn-2-ol-1.6324View
683-hexyn-1-ol-1.0243View
695-hexyn-3-ol-1.4043View
703-heptyn-1-ol-0.3231View
714-heptyn-2-ol-0.6160View
723-octyn-1-ol0.0170View
735-octyn-3-ol-0.3759View
745-nonyl-3-ol (TECH.)-0.0425View
753-nonyn-1-ol0.3401View
763-decyn-1-ol1.1273View
773-tetradecyn-1-ol2.3768View
782-propen-1-ol-1.9178View
792-buten-1-ol-1.4719View
802-methyl-2-propen-1-ol-1.6628View
81(+/-)-3-buten-2-ol-1.0529View
82cis-2-buten-1,4-diol-2.1495View
833-methyl-2-buten-1-ol-1.2392View
84cis-2-penten-1-ol-1.1052View
853-penten-2-ol-1.4010View
861-penten-3-ol-1.3475View
87trans-2-hexen-1-ol-0.4718View
881-hexen-3-ol-0.8113View
89cis-2-hexen-1-ol-0.7767View
90trans-2-hepten-1-ol0.0452View
91trans-2-octen-1-ol0.3654View
92cis-2-nonen-1-ol0.7701View
93trans-2-nonen-1-ol0.7520View
942-decen-1-ol1.1284View
95trans-2-undecen-1-ol1.6108View
962-dodecen-1-ol2.0915View
97methyl acetate-1.5954View
98ethyl acetate-1.2968View
99propyl acetate-1.2382View
100isopropyl acetate-1.5900View
101butyl acetate-0.4864View
102(+/-)-sec-butyl acetate-0.6794View
103amyl acetate0.1625View
104hexyl acetate-0.0087View
1052-ethylbutyl acetate-0.1202View
106octyl acetate1.0570View
107decyl acetate1.8794View
108ethyl propionate-0.9450View
109butyl propionate0.1704View
110isobutyl propionate-0.6935View
111propyl propionate-0.8148View
112tert butyl propionate-0.4095View
113ethyl butyrate-0.4903View
114ethyl isobutyrate-1.2709View
115(+/-)-ethyl-2-methylbutyrate-0.8893View
116ethyl valerate-0.3580View
117ethyl isovalerate-0.7231View
118propyl butyrate-0.4138View
119butyl butyrate0.5157View
120propyl valerate0.0094View
121amyl propionate-0.0431View
122isobutyl isobutyrate-0.5908View
123ethyl hexanoate0.0637View
124methyl propionate-1.6092View
125methyl butyrate-1.2463View
126methyl valerate-0.8448View
127(+/-)-methyl-2-methylbutyrate-1.1650View
128methyl hexanoate-0.5611View
129methyl heptanoate0.1039View
130methyl octanoate0.5358View
131methyl nonanoate1.0419View
132methyl decanoate1.3778View
133methyl undecanoate1.4248View
134methyl formate-1.4982View
135propyl formate-1.0221View
136butyl formate-0.9336View
137isobutyl formate-1.3081View
138tert butyl formate-1.3719View
139n-hexyl formate-0.3824View
140n-amyl formate-0.7826View
141allyl propionate-0.8791View
142allyl butyrate-0.6355View
143allyl hexanoate0.2128View
144allyl heptanoate0.7282View
145isopropenyl acetate-0.4892View
146vinyl acetate-0.8595View
147vinyl-2-ethylhexanoate1.0462View
148propargyl acetate-1.1664View
149propargyl propionate-0.6554View
150vinyl propionate-0.6530View
151vinyl butyrate-0.3825View
152methyl trans-3-pentenoate-0.2761View
1532-butynyl acetate-0.8834View
154acetone-2.2036View
1552-butanone-1.7457View
1562-pentanone-1.2224View
1573-pentanone-1.4561View
1583-methyl-2-butanone-1.1689View
1592-hexanone-1.3435View
1604-methyl-2-pentanone-1.2085View
161cyclohexanone-1.2333View
1623,3-dimethyl-2-butanone-1.4420View
1632-heptanone-0.4872View
1645-methyl-2-hexanone-0.6459View
1654-heptanone-0.6690View
1662-octanone-0.1455View
1672-nonanone0.6598View
1685-nonanone0.0744View
1692-decanone0.5822View
1703-decanone0.6265View
1712-undecanone1.5346View
1722-dodecanone1.6696View
1732-tridecanone2.1192View
1747-tridecanone1.5214View
1755-hexen-2-one-1.1405View
1765-methyl-5-hexen-2-one-0.8749View
1776-methyl-5-hepten-2-one-0.4523View
178methyl cyanide-2.2769View
179ethyl cyanide-1.9721View
180propyl cyanide-1.4409View
181isopropyl cyanide-1.6193View
182butyl cyanide-1.0071View
183isobutyl cyanide-0.8764View
184tert-butyl cyanide-1.3255View
185pentyl cyanide-0.3758View
186isopentyl cyanide-0.7860View
187hexyl cyanide-0.2373View
188heptyl cyanide0.2834View
189octyl cyanide0.6247View
190decyl cyanide1.6498View
191undecyl cyanide1.9031View
192allyl cyanide-1.4792View
193trans-3-pentenitrile-0.9528View
1941-bromobutane-0.1802View
1951-bromopentane0.4839View
1961-bromohexane0.9370View
1971-bromoheptane1.4868View
1981-bromooctane1.8697View
1991,2-dibromohexane1.1457View
2001,6-dibromohexane1.0460View
2013,4-dibromohexane0.9978View
202propyl sulfide-0.0029View
203butyl sulfide1.0400View
2041-heptanethiol1.0200View
2051,6-hexanedithiol0.6261View
206cyclohexyl mercaptan-0.0040View
2071,8-octanedithiol1.1911View
208dimethylsulfoxide-2.4518View
209n-propylsulfoxide-1.2205View
210butyl sulfoxide-0.2567View
211di-n-propyl sulfite0.0861View
212butyl sulfone-0.2563View
213diethyl sulfate-0.6977View
214di-n-butyl sulfate0.6207View
215acetaldoxime-1.6100View
216acetone oxime-1.2485View
2172-butanone oxime-1.0697View
218cyclohexanone oxime-0.7963View
2192-heptanone oxime0.1025View
220methyl carbamate-1.9749View
221ethyl carbamate-1.6500View
222n-butylcarbamate-0.9663View
223diethyl malonate-0.9975View
224diethyl sebaccate1.3536View
225diethyl suberate0.7018View
226diethyl succinate-0.8511View
227dimethyl malonate-1.2869View
228dibutyl adipate0.7918View
229dimethyl succinate-1.0573View
230diethyl adipate-0.1265View
231dimethyl brassylate1.6536View
232dimethyl sebaccate1.0106View
233dimethyl suberate0.2962View
234dimethyl glutarate-1.1679View
235diethyl pimelate0.4069View
236dibutyl suberate1.6556View
237diethyl isopropylidene malonate-0.0728View
238diethyl butylmalonate0.5566View
239diethyl ethylmalonate-0.2422View
240diethyl-3-oxopimelate-0.3778View
241diethyl-4-oxopimelate-0.6378View
242diethyl methylmalonate-0.5114View
243diethyl propylmalonate0.1341View
244diethyl acetamidomalonate-1.2037View
245diethyl allylmalonate-0.0559View
246dibutyl succinate0.5123View
247propionic acid sodium salt-1.4503View
248butyric acid,sodium salt-1.3722View
249hexanoic acid sodium salt-0.6802View
250octanoic acid sodium salt-0.0796View
251malonic acid disodium salt monohydrate-1.5780View
252succinic acid disodium salt-1.6510View
253propionaldehyde-0.4855View
254butyraldehyde-0.3805View
255isobutyraldehyde-0.4328View
256valeraldehyde-0.0223View
2572-methyl-buteraldehyde-0.3107View
258hexylaldehyde-0.1731View
2592-methylvaleraldehyde-0.4745View
2602-ethylbutyraldehyde-0.0544View
2613,3-dimethyl butyraldehyde-0.3744View
262heptaldehyde-0.0019View
263octyl aldehyde0.4829View
2642-ethylhexanal0.1608View
265nonyl aldehyde0.8080View
266decyl aldehyde1.2815View
267undecylic aldehyde1.6904View
268dodecyl aldehyde1.7595View
269trans-4-decen-1-al1.2076View
270cis-7-decen-1-al0.9485View
271β-propiolactone (TECH)-0.1255View
272γ-butyrolactone-1.7171View
273(+/-)-β-butyrolactone-0.7588View
274γ-valerolactone-1.5691View
275γ-caprolactone-1.2403View
276ε-caprolactone-1.2609View
277α-methyl-δ-butyrolactone-1.1897View
278γ-octanoic lactone-0.3798View
279γ -nonanoic lactone0.0142View
280γ -decanolactone0.4928View
281(+/-)-δ-decanolactone-0.0773View
2822-propyn-1-ol-1.0738View
2832-butyn-1-ol-0.8678View
2843-butyn-2-ol-0.4024View
2852-butyn-1,4-diol-1.8836View
2861-pentyn-3-ol-1.1776View
2872-pentyn-1-ol-0.5724View
2882-penten-4-yn-1-ol-0.5549View
2891-hexyn-3-ol0.6574View
2902-hexyn-1-ol-0.3840View
2913-hexyn-2-ol0.5112View
2924-hexyn-3-ol-0.1949View
2933-hexyne-2,5-diol-0.4604View
2941-heptyn-3-ol-0.2650View
2952-heptyn-1-ol-0.1895View
2964-heptyn-3-ol-0.0336View
2972-octyn-1-ol0.1944View
2982-nonyn-1-ol0.6486View
2992-decyn-1-ol0.9855View
3002-tridecyn-1-ol2.3665View
3014-methyl-1-pentyn-3-ol-0.0267View
3025-methyl-1-hexyn-3-ol0.6173View
3034-methyl-1-heptyn-3-ol0.7426View
3042-methyl-5-octyn-4-ol0.4011View
3052-bromoethanol-0.8457View
3063-bromo-1-propanol-0.9328View
3072-chloroethanol-1.4174View
3081-chloro-2-propanol-1.4920View
3093-chloro-1-propanol-1.3992View
3104-chloro-1-butanol-0.7594View
3113-chloro-2,2-dimethyl-1-propanol-0.7822View
3122,2-dichloroethanol-0.9904View
3132,2,2-trichloroethanol-0.4647View
3141,3-dichloro-2-propanol-0.7930View
3156-chloro-1-hexanol-0.2726View
3168-chloro-1-octanol0.4878View
3176-bromo-1-hexanol0.0074View
3188-bromo-1-octanol1.0424View
3192,2,2-tribromoethanol0.1127View
3203-bromo-2,2-dimethyl-1-propanol-0.4603View
3211-bromo-2-propanol (TECH.)-1.1885View
3222,3-dibromopropanol-0.4861View
3234-bromobutylacetate0.3923View
3245-chloropentylacetate-0.1312View
325methyl-5-bromovalerate-0.0802View
3265-bromopentylacetate0.2933View
327ethyl-5-bromovalerate0.2177View
328ethyl-6-bromohexanoate0.5936View
329ethyl-3-bromopropionate0.1263View
330ethyl 3-chloropropionate-0.4980View
331ethyl 4-chlorobutyrate-0.2809View
332ethyl-4-bromobutyrate-0.0290View
3334-bromobutyronitrile-0.4655View
3345-bromovaleronitrile-0.2147View
3357-bromoheptanonitrile0.5120View
3363-chloropropionitrile-0.9986View
3374-chlorobutyronitrile-0.9303View
3385-chlorovaleronitrile-0.6345View
3397-chloroheptanonitrile0.2868View
3404-bromobutyric acid (non-neutralized)-0.7711View
3415-bromovaleric acid (non-neutralized)-0.6929View
3428-bromooctanoic acid (non-neutralized)1.3233View
3436-bromohexanoic acid (non-neutralized)0.0305View
3443-bromopropionic acid (non-neutralized)-0.0444View
3454-chlorobutyric acid (non-neutralized)-0.6773View
3463-chloropropionic acid (non-neutralized)-0.3321View
3475-chlorovaleric acid (non-neutralized)-0.2857View
3482-bromobutyric acid (non-neutralized)0.1221View
3492-bromoisobutyric acid (non-neutralized)-0.5845View
3502-bromoisovaleric acid (non-neutralized)-0.5492View
3512-bromovaleric acid (non-neutralized)-0.0423View
3522-bromooctanoic acid (non-neutralized)0.4907View
3532-bromohexanoic acid (non-neutralized)0.4547View
355acetic hydrazide-1.3796View
356butyric acid hydrazide-0.9720View
357adipic dihydrazide-1.3744View
354formylhydrazine-0.8708View
358succinonitrile-1.8236View
359glutaronitrile-1.6375View
3601,4-dicyanobutane-1.5381View
3612,4-pentanedione-0.2721View
3621,3-cyclohexanedione (neutralized)-0.9290View
3631,4-cyclohexanedione-1.6677View
3642,5-hexanedione-1.4034View
3653,5-heptanedione-0.3816View
3662,4-octanedione0.1298View
3672,4-nonanedione0.5058View
368ethanolamine (neutralized)-1.8855View
3693-amino-1-propanol (neutralized)-1.6917View
3702-(methylamino) ethanol (neutralized)-1.8202View
3714-amino-1-butanol (non-neutralized)-0.9752View
3722-(ethylamino)ethanol (neutralized)-1.6491View
3732-amino-2-methyl-propanol (neutralized)-1.9315View
3745-amino-1-pentanol (neutralized)-1.7649View
3752-(propylamino) ethanol (neutralized)-1.6842View
376DL-2-amino-1-pentanol (non-neutralized)-0.6718View
3773-amino-2,2-dimethyl-1-propanol (non-neutralized)-0.9246View
3786-amino-1-hexanol (non-neutralized)-0.9580View
379DL-2-amino-1-hexanol TECH (non-neutralized)-0.5848View
380DL-2-amino-3-methyl-1-butanol (non-neutralized)-0.5852View
3812-amino-3,3-dimethyl-butanol (non-neutralized)-0.7178View
3822-amino-3-methyl-1-pentanol (non-neutralized)-0.6594View
3832-amino-4-methyl-pentanol (non-neutralized)-0.6191View
384N,N-(neutralized) diethylethanolamine (neutralized)-1.4955View
3852-(tert.butylamino) ethano l (neutralized)-1.6730View
386diethanolamine (neutralized)-1.7941View
387(+/-)-3-amino-1,2-pro-panediol (neutralized)-1.8124View
3881,3-diamino-2-hydroxy -propane (neutralized)-1.4275View
3892-amino-1,3-pro-panediol (neutralized)-1.6763View
390N-methyldiethanol amine (neutralized)-1.8338View
3913-(methylamino)-1,2-propanediol (neutralized)-1.5341View
392triethanolamine (non-neutralized)-1.7488View
393propylamine-0.7075View
394butylamine-0.5735View
395n-methylpropylamine-0.8087View
396amylamine-0.4848View
397n-methylbutylamine-0.6784View
398hexylamine-0.2197View
399heptylamine0.2109View
400octylamine0.3509View
401nonylamine1.7011View
402decylamine2.0555View
403undecylamine2.3279View
404isopropylamine-0.8635View
405isobutylamine-0.2616View
406n,n-dimethylethylamine-0.9083View
407(+/-)-secbutylamine-0.6708View
408isoamylamine-0.5774View
4091-methylbutylamine-0.6846View
4101-ethylpropylamine-0.8129View
4112-methylbutylamine-0.4774View
412n,n-diethylmethylamine-0.7559View
413tert-butylamine-0.8973View
414tert-amylamine-0.6978View
415(+/-)-1,2-dimethyl-propylamine-0.7095View
416propargylamine-0.8260View
417n-methylpropargylamine-0.9818View
4181-dimethylamino-2-propyne-1.1451View
4191,1-dimethylpro pargylamine-0.9104View
4202-methoxyethylamine (neutralized)-1.7903View
4213-methoxypropylamine (neutralized)-1.7725View
4223-ethoxypropylamine (neutralized)-1.7027View
423(+/-)-2-amino-1-methoxy propane (non-neutralized)-0.8332View
4241,3-diaminopropane-0.7045View
425propionic acid (non-neutralized)-0.5123View
426butyric acid (non-neutralized)-0.5720View
427valeric acid (non-neutralized)-0.2674View
428hexanoic acid (non-neutralized)-0.2083View
429heptanoic acid (non-neutralized)-0.1126View
430octanoic acid (non-neutralized)0.0807View
431nonanoic acid (non-neutralized)0.3509View
432decanoic acid (non-neutralized)0.5063View
433undecanoic acid (non-neutralized)0.8983View
434isobutyric acid (non-neutralized)-0.3334View
435isovaleric acid (non-neutralized)-0.3415View
436trimethylacetic acid (non-neutralized)-0.2543View
4373-methylvaleric acid (non-neutralized)-0.2331View
4384-methylvaleric acid (non-neutralized)-0.2724View
4392-ethylbutyric acid (non-neutralized)-0.1523View
4402-propylpentanoic acid0.0258View
4412-ethylhexanoic acid (non-neutralized)0.0756View
442vinylacetic acid-0.6424View
443trans-3-hexenoic acid (non-neutralized)-0.2222View
444malonic acid (non-neutralized)-0.7087View
445succinic acid (non-neutralized)-0.9395View
446glutaric acid (non-neutralized)-0.6387View
447adipic acid (non-neutralized)-0.6060View
448pimelic acid (non-neutralized)-0.5845View
4493,3-dimethylglutaric acid (non-neutralized)-0.6643View
450suberic acid (non-neutralized)-0.5116View
451sebacic acid (non-neutralized)-0.2676View
4521,10-decanedicar boxylic acid (non-neutralized)-0.0863View
453crotonic acid (non-neutralized)-0.5448View
454trans-2-pentenoic acid (non-neutralized)-0.2774View
455trans-2-hexenoic acid (non-neutralized)-0.1279View
4562-octenoic acid (non-neutralized)0.2089View
457trans-2-nonenoic acid (non-neutralized)0.5995View
458propiolic acid (non-neutralized)-0.2942View
4592-octynoic acid (non-neutralized)-0.0570View
460α-nonynoic acid (non-neutralized)0.7138View
461ethylisothiocyanate1.6271View
462propylisothiocyanate1.6925View
463butyl isothiocyanate1.7212View
464amylisothiocyanate1.7055View
465hexylisothiocyanate1.7496View
466tert-amylisothiocyanate0.3529View
467allyl isothiocyanate2.0605View
4681,3-propylene diisothiocyanate2.7212View
469valeryl chloride-0.3447View
470hexanoyl chloride0.3395View
471heptanoyl chloride0.4592View
472octanoyl chloride0.4149View
473ethyl-2-bromovalerate0.6985View
474ethyl-2-bromohexanoate0.8601View
475ethyl-2-bromopropionate1.0570View
476methyl-2-bromobutyrate1.0241View
477ethyl-2-bromobutyrate0.7640View
478ethyl 2,3-dibromopropionate2.2076View
479ethyl 2,3-dibromobutyrate1.4377View
480ethyl 2-bromoisovalerate0.0205View
481ethyl 2-bromooctanoate1.4989View
482ethyl 2-chloropropionate-0.4312View
483diethyl chloromalonate0.6345View
484ethyl-2-bromoiosbutyrate0.1523View
4851,1-dichloroacetone0.6409View
4863-chloro-2-butanone0.2690View
4871-bromo-3,3-dimethyl-2-butanone2.3768View
4883-chloro-2,4-pentanedione1.4437View
4891,4-dibromo-2,3-butanedione1.7620View
4902,4-dibromo-2,4-dimethyl-3-pentanone0.5130View
4912,5-dibromo-3,4-hexanedione2.1675View
4921,4-dibromo-2-butene1.9245View
4932-chloropropionitrile-0.8631View
494chloroacetonitrile0.8453View
495dichloroacetonitrile0.9731View
4962-bromopropionitrile0.6256View
4971,3-dichloroacetone2.0458View
498Trichloroacetonitrile1.8827View
499Bromoacetonitrile2.2291View
500Dibromoacetonitrile2.3979View

Bibliography

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