10967/215 - QDB Compounds

QsarDB Repository

Pérez-Garrido, A.; González, M. P.; Escudero, A. G. Halogenated derivatives QSAR model using spectral moments to predict haloacetic acids (HAA) mutagenicity. Bioorg. Med. Chem. 2008, 16, 5720–5732.

40 compounds | Property logTA100: Mutagenic potency in strain TA100 [log(reversions/nmol)]

IDNamelogTA100Details
12,4,4-Trichloro-3-(dichloromethyl)-2-butenoic acid2.821View
2(Z)-2,4,4-Trichloro-3-formyl-2-butenoic acid4.07View
3(Z)-2,4-Dichloro-3-formyl-2-butenoic acid2.847View
5(E)-2,4,4-Trichloro-3-(chloromethyl)-2-butenoic acid3.466View
6(S)-2,3-Dibromopropanal-0.522View
7Dichloroacetic acid-1.829View
8Chloroacetic acid-1.943View
102-Bromopropane-1.716View
112,3-Dichloro-1-propene-0.0065View
12(R)-1,2-Dichloropropane-2.473View
132,2-Dichloroacetyl Chloride-1.212View
141,3-Dichloro-2-propanol-1.837View
15(S)-2,3-Dibromo-1-propanol-0.334View
161,2-Dibromoethane-0.607View
17(R)-2-(Chloromethyl)oxirane-0.692View
182-Chloroacetaldehyde-0.789View
192-Chloroethanol-2.074View
203-Chloro-1-propene-2.326View
21(E)-1,4-Dichloro-2-butene0.179View
22(2S,3S,4S,5S)-1,6-Dibromohexane-2,3,4,5-tetraol-1.607View
23(R)-2-(Fluoromethyl)oxirane-1.092View
242-Bromoethanol-2.075View
25(E)-1,3-Dichloro-1-propene i0.01View
26(S)-3-Iodo-1,2-propanediol-1.26View
272-Chloro-2-nitropropane-1.874View
28(R)-1-Chloro-1-nitropropane-0.679View
29(S)-2,3-Dichloro-1-propanol-0.746View
303-Bromo-1-propanol-1.694View
31Dibromoacetic acid-1.203View
322-Chloroethyl acrylate-1.214View
33(S)-2-(2,2,2-Trichloroethyl)oxirane-1.193View
34(S)-2-(Trichloromethyl)oxirane0.455View
35(R)-2-(Bromomethyl)oxirane-0.371View
363-Chloro-N,N-dimethyl-1-propanamine i-2.4View
37Bromochloroacetic acid-1.207View
38(S)-2,3-Dibromopropyl acrylate-1.55View
39(R)-1-Bromo-2-propanol-1.793View
402-Bromoacrylaldehyde-0.207View
413-Bromo-3-buten-2-one-0.886View
42Iodoacetic acid0.776View

Bibliography

  1. Pérez-Garrido, A.; González, M. P.; Escudero, A. G. Halogenated derivatives QSAR model using spectral moments to predict haloacetic acids (HAA) mutagenicity. Bioorganic & Medicinal Chemistry 2008, 16, 5720–5732. http://dx.doi.org/10.1016/j.bmc.2008.03.070