name string | CID int64 | CAS string | SMILES string | num_atoms int64 | MW float64 | LogP float64 | TPSA float64 | HBD int64 | HBA int64 | RotBonds int64 | bee_pLD50 float64 | bee_safe_label int64 | aquatic_pLC50 float64 | aquatic_safe_label int64 | mammal_pLD50 float64 | human_safe_label int64 | herbicide int64 | fungicide int64 | insecticide int64 | acaricide int64 | nematicide int64 | rodenticide int64 | plant_growth_regulator int64 | bactericide int64 | molluscicide int64 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
ToxCast_215 | 0 | ToxCast_215 | O=C1c2ccccc2C(=O)C1c1nc2ccccc2c(Br)c1O | 23 | 368.19 | 3.87 | 67.26 | 1 | 4 | 1 | 5.531 | 1 | 6.24 | 1 | 3.86 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_216 | 0 | ToxCast_216 | CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC | 26 | 370.57 | 6.07 | 52.6 | 0 | 4 | 17 | 7.35 | 1 | 7.566 | 1 | 4.32 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_217 | 0 | ToxCast_217 | NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1 | 31 | 407.48 | 4.24 | 89.07 | 2 | 4 | 3 | 5.631 | 1 | 6.564 | 1 | 4.173 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_218 | 0 | ToxCast_218 | CCCCC(CC)COC(=O)CCCCCCCC(=O)OCC(CC)CCCC | 29 | 412.66 | 7.24 | 52.6 | 0 | 4 | 20 | 7.997 | 1 | 8.373 | 1 | 4.671 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_221 | 0 | ToxCast_221 | COC(=O)C=Cc1ccccc1 | 12 | 162.19 | 1.87 | 26.3 | 0 | 2 | 2 | 4.387 | 0 | 4.529 | 0 | 3.062 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_222 | 0 | ToxCast_222 | C[C@@H](O)C(=O)O | 6 | 90.08 | -0.55 | 57.53 | 2 | 2 | 1 | 2.831 | 0 | 2.896 | 0 | 2.736 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_223 | 0 | ToxCast_223 | CC(C)C(=O)OCc1ccccc1 | 13 | 178.23 | 2.39 | 26.3 | 0 | 2 | 3 | 4.664 | 0 | 4.877 | 0 | 3.216 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_224 | 0 | ToxCast_224 | c1ccc(CCc2ccccc2)cc1 | 14 | 182.27 | 3.47 | 0 | 0 | 0 | 3 | 5.383 | 1 | 5.539 | 1 | 3.542 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_225 | 0 | ToxCast_225 | C(=C\c1ccccc1)/c1ccccc1 | 14 | 180.25 | 3.86 | 0 | 0 | 0 | 2 | 5.551 | 1 | 5.765 | 1 | 3.657 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_226 | 0 | ToxCast_226 | CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O | 29 | 405.42 | -2.15 | 170.59 | 4 | 6 | 6 | 2.771 | 0 | 2.726 | 0 | 2.656 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_227 | 0 | ToxCast_227 | C(=Cc1ccncc1)c1ccccc1 | 14 | 181.24 | 3.25 | 12.89 | 0 | 1 | 2 | 5.174 | 1 | 5.404 | 1 | 3.476 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_228 | 0 | ToxCast_228 | c1ccc(N=Nc2ccccc2)cc1 | 14 | 182.23 | 4.1 | 24.72 | 0 | 2 | 2 | 5.461 | 1 | 5.917 | 1 | 3.731 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_229 | 0 | ToxCast_229 | C1CN(SSN2CCOCC2)CCO1 | 14 | 236.36 | 0.86 | 24.94 | 0 | 6 | 3 | 4.155 | 0 | 4.108 | 0 | 2.759 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_230 | 0 | ToxCast_230 | C#CCN1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21 | 26 | 354.34 | 1.93 | 66.92 | 0 | 4 | 2 | 4.622 | 0 | 5.043 | 1 | 3.078 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_231 | 0 | ToxCast_231 | CCOC(=O)C=Cc1ccccc1 | 13 | 176.22 | 2.26 | 26.3 | 0 | 2 | 3 | 4.603 | 0 | 4.798 | 0 | 3.179 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_232 | 0 | ToxCast_232 | CCCC(=O)OCc1ccccc1 | 13 | 178.23 | 2.53 | 26.3 | 0 | 2 | 4 | 4.729 | 0 | 4.964 | 0 | 3.259 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_233 | 0 | ToxCast_233 | O=C(CCCN1CCN(c2ccc(F)cc2)CC1)NC1c2ccccc2CSc2ccccc21 | 34 | 475.63 | 5.24 | 35.58 | 1 | 4 | 6 | 7.42 | 1 | 7.333 | 1 | 4.272 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_234 | 0 | ToxCast_234 | OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O | 21 | 300.31 | -1.25 | 119.61 | 5 | 7 | 5 | 3.299 | 0 | 3.001 | 0 | 3.125 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_235 | 0 | ToxCast_235 | CC(C)CC(=O)OCc1ccccc1 | 14 | 192.26 | 2.78 | 26.3 | 0 | 2 | 4 | 4.879 | 0 | 5.146 | 1 | 3.333 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_236 | 0 | ToxCast_236 | C=CC(C)(O)CC/C=C(\C)CC | 12 | 168.28 | 3.06 | 20.23 | 1 | 1 | 5 | 5.689 | 1 | 5.257 | 1 | 3.618 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_237 | 0 | ToxCast_237 | CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1 | 20 | 282.34 | 3.32 | 86.99 | 3 | 5 | 8 | 5.576 | 1 | 5.698 | 1 | 4.096 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_238 | 0 | ToxCast_238 | O=C(C=Cc1ccccc1)OCc1ccccc1 | 18 | 238.29 | 3.44 | 26.3 | 0 | 2 | 4 | 5.311 | 1 | 5.662 | 1 | 3.533 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_239 | 0 | ToxCast_239 | CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21 | 31 | 408.46 | 3.74 | 77.56 | 2 | 3 | 3 | 5.503 | 1 | 6.264 | 1 | 4.021 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_240 | 0 | ToxCast_240 | CC(=O)OCCc1ccccc1 | 12 | 164.2 | 1.79 | 26.3 | 0 | 2 | 3 | 4.356 | 0 | 4.486 | 0 | 3.038 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_241 | 0 | ToxCast_241 | COc1ccc(-n2nc(CCC(=O)N(C)O)cc2-c2ccc(Cl)cc2)cc1 | 27 | 385.85 | 3.98 | 67.59 | 1 | 4 | 6 | 6.331 | 1 | 6.354 | 1 | 3.894 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_243 | 0 | ToxCast_243 | CC(C)C(=O)OCCc1ccccc1 | 14 | 192.26 | 2.43 | 26.3 | 0 | 2 | 4 | 4.723 | 0 | 4.938 | 0 | 3.228 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_244 | 0 | ToxCast_244 | c1ccc(CNCc2ccccc2)cc1 | 15 | 197.28 | 2.98 | 12.03 | 1 | 1 | 4 | 5.103 | 1 | 5.279 | 1 | 3.593 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_245 | 0 | ToxCast_245 | c1ccc(COCc2ccccc2)cc1 | 15 | 198.27 | 3.4 | 9.23 | 0 | 1 | 4 | 5.321 | 1 | 5.538 | 1 | 3.521 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_246 | 0 | ToxCast_246 | CCCC(=O)OCCc1ccccc1 | 14 | 192.26 | 2.57 | 26.3 | 0 | 2 | 5 | 5.488 | 1 | 5.024 | 1 | 3.272 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_247 | 0 | ToxCast_247 | O=C(C=Cc1ccccc1)OCCc1ccccc1 | 19 | 252.31 | 3.49 | 26.3 | 0 | 2 | 5 | 6.07 | 1 | 5.722 | 1 | 3.546 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_248 | 0 | ToxCast_248 | CC(=O)OCC=Cc1ccccc1 | 13 | 176.22 | 2.26 | 26.3 | 0 | 2 | 3 | 4.603 | 0 | 4.798 | 0 | 3.179 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_249 | 0 | ToxCast_249 | CCC(=O)OCC=Cc1ccccc1 | 14 | 190.24 | 2.65 | 26.3 | 0 | 2 | 4 | 4.818 | 0 | 5.067 | 1 | 3.296 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_250 | 0 | ToxCast_250 | Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1 | 25 | 369.37 | 3.52 | 67.87 | 1 | 4 | 5 | 6.072 | 1 | 6.033 | 1 | 3.755 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_251 | 0 | ToxCast_251 | CC(C)C(=O)OCC=Cc1ccccc1 | 15 | 204.27 | 2.9 | 26.3 | 0 | 2 | 4 | 4.969 | 0 | 5.25 | 1 | 3.37 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_252 | 0 | ToxCast_252 | CC(C)(C)CC(C)(C)c1cc(Cc2cc(C(C)(C)CC(C)(C)C)cc(-n3nc4ccccc4n3)c2O)c(O)c(-n2nc3ccccc3n2)c1 | 49 | 658.89 | 9.58 | 101.88 | 2 | 6 | 8 | 9.346 | 1 | 10 | 1 | 5.775 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_253 | 0 | ToxCast_253 | CC(C)C(=O)OCCOc1ccccc1 | 15 | 208.26 | 2.26 | 35.53 | 0 | 3 | 5 | 5.318 | 1 | 4.879 | 0 | 3.179 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_256 | 0 | ToxCast_256 | CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1 | 20 | 295.41 | 1.32 | 65.2 | 2 | 3 | 6 | 4.895 | 0 | 4.531 | 0 | 3.296 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_257 | 0 | ToxCast_257 | BrCCc1ccccc1 | 9 | 185.06 | 2.62 | 0 | 0 | 0 | 2 | 5.01 | 1 | 5.037 | 1 | 3.287 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_258 | 0 | ToxCast_258 | Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O | 22 | 293.37 | 3.13 | 39.82 | 0 | 2 | 2 | 5.214 | 1 | 5.611 | 1 | 3.439 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_259 | 0 | ToxCast_259 | CCCc1ccccc1 | 9 | 120.19 | 2.64 | 0 | 0 | 0 | 2 | 4.831 | 0 | 4.884 | 0 | 3.292 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_260 | 0 | ToxCast_260 | CCNc1ccccc1 | 9 | 121.18 | 2.12 | 12.03 | 1 | 1 | 2 | 4.499 | 0 | 4.574 | 0 | 3.336 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_261 | 0 | ToxCast_261 | O=CNc1ccccc1 | 9 | 121.14 | 1.25 | 29.1 | 1 | 1 | 2 | 3.968 | 0 | 4.056 | 0 | 3.076 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_262 | 0 | ToxCast_262 | S=C=Nc1ccccc1 | 9 | 135.19 | 2.42 | 12.36 | 0 | 2 | 1 | 4.673 | 0 | 4.791 | 0 | 3.226 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_263 | 0 | ToxCast_263 | O=C(O)CNC(=O)CNC(=O)CNC(=O)CSC(=O)c1ccccc1 | 25 | 367.38 | -1.01 | 141.67 | 4 | 6 | 9 | 3.416 | 0 | 3.314 | 0 | 2.998 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_264 | 0 | ToxCast_264 | CC12CCC(C(=O)C1=O)C2(C)C | 12 | 166.22 | 1.58 | 34.14 | 0 | 2 | 0 | 4.202 | 0 | 4.364 | 0 | 2.974 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_265 | 0 | ToxCast_265 | OCCc1ccccn1 | 9 | 123.15 | 0.62 | 33.12 | 1 | 2 | 2 | 3.653 | 0 | 3.678 | 0 | 2.885 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_266 | 0 | ToxCast_266 | OCCN1CCNCC1 | 9 | 130.19 | -1.12 | 35.5 | 2 | 3 | 2 | 2.874 | 0 | 2.656 | 0 | 2.565 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_267 | 0 | ToxCast_267 | Cc1cc(=O)oc2cc(O)ccc12 | 13 | 176.17 | 1.81 | 50.44 | 1 | 3 | 0 | 4.196 | 0 | 4.525 | 0 | 3.242 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_268 | 0 | ToxCast_268 | O=c1cc(O)c(Cl)c[nH]1 | 9 | 145.55 | 0.73 | 53.09 | 2 | 2 | 0 | 3.604 | 0 | 3.804 | 0 | 3.12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_270 | 0 | ToxCast_270 | COc1cc2c(cc1OC)CN(C(=O)[C@H](C)N[C@@H](CCc1ccccc1)C(=O)O)[C@H](C(=O)O)C2 | 34 | 470.52 | 2.11 | 125.4 | 3 | 6 | 10 | 5.247 | 1 | 5.44 | 1 | 3.732 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_271 | 0 | ToxCast_271 | Cn1c(=O)c2[nH]c(Br)nc2n(C)c1=O | 14 | 259.06 | -0.28 | 72.68 | 1 | 3 | 0 | 3.31 | 0 | 3.481 | 0 | 2.617 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_272 | 0 | ToxCast_272 | O=C(O)Cc1ccccc1 | 10 | 136.15 | 1.31 | 37.3 | 1 | 1 | 2 | 3.969 | 0 | 4.129 | 0 | 3.094 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_273 | 0 | ToxCast_273 | CN(C)Cc1ccccc1 | 10 | 135.21 | 1.75 | 3.24 | 0 | 1 | 2 | 4.446 | 0 | 4.387 | 0 | 3.024 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_274 | 0 | ToxCast_274 | CC(=O)Nc1ccccc1 | 10 | 135.17 | 1.64 | 29.1 | 1 | 1 | 1 | 4.184 | 0 | 4.325 | 0 | 3.194 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_275 | 0 | ToxCast_275 | NC(=S)Nc1ccccc1 | 10 | 152.22 | 1.34 | 38.05 | 2 | 1 | 1 | 4.022 | 0 | 4.186 | 0 | 3.303 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_276 | 0 | ToxCast_276 | Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCCCC2)cc1 | 22 | 324.45 | 3.1 | 75.27 | 2 | 3 | 3 | 4.993 | 0 | 5.669 | 1 | 3.829 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_277 | 0 | ToxCast_277 | NCCNC(=O)c1ccc(Cl)cn1 | 13 | 199.64 | 0.42 | 68.01 | 2 | 3 | 3 | 3.494 | 0 | 3.753 | 0 | 3.027 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_278 | 0 | ToxCast_278 | CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C | 33 | 455.55 | 4.4 | 90.93 | 1 | 7 | 7 | 6.525 | 1 | 6.78 | 1 | 4.021 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_279 | 0 | ToxCast_279 | CC(C)(N)Cc1ccccc1Cl | 12 | 183.68 | 2.62 | 26.02 | 1 | 1 | 2 | 4.787 | 0 | 5.031 | 1 | 3.486 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_280 | 0 | ToxCast_280 | CC(=O)Nc1ccc(C)cc1 | 11 | 149.19 | 1.95 | 29.1 | 1 | 1 | 1 | 4.363 | 0 | 4.545 | 0 | 3.286 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_281 | 0 | ToxCast_281 | CC(=O)Nc1ccc(O)cc1 | 11 | 151.16 | 1.35 | 49.33 | 2 | 2 | 1 | 3.929 | 0 | 4.188 | 0 | 3.305 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_282 | 0 | ToxCast_282 | C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)OCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O | 30 | 418.62 | 4.69 | 69.92 | 3 | 4 | 6 | 6.725 | 1 | 6.863 | 1 | 4.508 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_283 | 0 | ToxCast_283 | Nc1c(NC/C=C\COc2cc(CN3CCCCC3)ccn2)c(=O)c1=O | 26 | 356.43 | 1.29 | 97.55 | 2 | 7 | 8 | 4.787 | 0 | 4.667 | 0 | 3.288 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_284 | 0 | ToxCast_284 | CC(C=O)Cc1ccc(C(C)C)cc1 | 14 | 190.29 | 3.19 | 17.07 | 0 | 1 | 4 | 5.136 | 1 | 5.388 | 1 | 3.456 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_286 | 0 | ToxCast_286 | C=CCc1ccc(OC(=O)Cc2ccccc2)c(OC)c1 | 21 | 282.34 | 3.57 | 35.53 | 0 | 3 | 6 | 6.118 | 1 | 5.849 | 1 | 3.572 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_287 | 0 | ToxCast_287 | CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c1ccccc1 | 28 | 380.53 | 3.9 | 32.78 | 0 | 4 | 9 | 6.569 | 1 | 6.292 | 1 | 3.67 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_288 | 0 | ToxCast_288 | O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 | 29 | 392.52 | 3.77 | 46.53 | 1 | 3 | 4 | 5.73 | 1 | 6.243 | 1 | 3.831 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_289 | 0 | ToxCast_289 | CCC1(c2cnc[nH]2)Cc2ccccc2C1 | 16 | 212.3 | 2.86 | 28.68 | 1 | 1 | 2 | 4.953 | 0 | 5.245 | 1 | 3.557 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_290 | 0 | ToxCast_290 | CC(=O)Nc1ccc(/C=N/NC(N)=S)cc1 | 16 | 236.3 | 0.81 | 79.51 | 3 | 3 | 3 | 3.678 | 0 | 4.078 | 0 | 3.344 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_292 | 0 | ToxCast_292 | c1cc(CN2CCCCC2)cc(OCCCNc2nc3ccccc3s2)c1 | 27 | 381.55 | 5.16 | 37.39 | 1 | 5 | 8 | 7.102 | 1 | 7.052 | 1 | 4.249 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_293 | 0 | ToxCast_293 | Cc1cnc(C2=NC(=O)C(C)(C(C)C)N2)c(C(=O)O)c1 | 20 | 275.31 | 1.38 | 91.65 | 2 | 4 | 3 | 3.944 | 0 | 4.516 | 0 | 3.314 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_294 | 0 | ToxCast_294 | O=C=Nc1ccc(Cl)cc1 | 10 | 153.57 | 2.31 | 29.43 | 0 | 2 | 1 | 4.532 | 0 | 4.768 | 0 | 3.192 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_295 | 0 | ToxCast_295 | CCCCc1ccc(N)cc1 | 11 | 149.24 | 2.61 | 26.02 | 1 | 1 | 3 | 4.685 | 0 | 4.94 | 0 | 3.483 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_296 | 0 | ToxCast_296 | NCC(O)c1ccc(O)cc1 | 11 | 153.18 | 0.38 | 66.48 | 3 | 3 | 2 | 3.357 | 0 | 3.614 | 0 | 3.215 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_297 | 0 | ToxCast_297 | Cc1ccc(S(=O)(=O)O)cc1 | 11 | 172.21 | 1.24 | 54.37 | 1 | 2 | 1 | 3.898 | 0 | 4.176 | 0 | 3.073 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_298 | 0 | ToxCast_298 | CC(=N[Si](C)(C)C)O[Si](C)(C)C | 12 | 203.43 | 3.09 | 21.59 | 0 | 2 | 2 | 5.092 | 1 | 5.363 | 1 | 3.427 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_299 | 0 | ToxCast_299 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O | 22 | 302.46 | 5.99 | 37.3 | 1 | 1 | 13 | 7.25 | 1 | 7.352 | 1 | 4.498 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_300 | 0 | ToxCast_300 | C[C@]12Cc3c[nH]nc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O | 24 | 328.5 | 4.12 | 48.91 | 2 | 2 | 0 | 5.684 | 1 | 6.292 | 1 | 4.135 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_301 | 0 | ToxCast_301 | COc1ccc(CCC(C)=O)cc1 | 13 | 178.23 | 2.22 | 26.3 | 0 | 2 | 4 | 4.588 | 0 | 4.776 | 0 | 3.165 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_302 | 0 | ToxCast_302 | COC(=O)CC(C(C)=O)C(=O)OC | 13 | 188.18 | -0.07 | 69.67 | 0 | 5 | 4 | 3.225 | 0 | 3.427 | 0 | 2.478 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_303 | 0 | ToxCast_303 | CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1 | 23 | 339.33 | 1.12 | 128.49 | 0 | 7 | 4 | 3.702 | 0 | 4.52 | 0 | 2.836 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_304 | 0 | ToxCast_304 | COc1ccc(COC(C)=O)cc1 | 13 | 180.2 | 1.76 | 35.53 | 0 | 3 | 3 | 4.31 | 0 | 4.505 | 0 | 3.027 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_305 | 0 | ToxCast_305 | Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1 | 18 | 262.33 | 1.75 | 72.19 | 2 | 3 | 4 | 4.234 | 0 | 4.704 | 0 | 3.424 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_306 | 0 | ToxCast_306 | CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O | 23 | 321.34 | 0.54 | 122.22 | 1 | 8 | 7 | 4.143 | 0 | 4.128 | 0 | 2.862 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_307 | 0 | ToxCast_307 | CCC(=O)C=Cc1ccc(OC)cc1 | 14 | 190.24 | 2.69 | 26.3 | 0 | 2 | 4 | 4.834 | 0 | 5.088 | 1 | 3.306 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_308 | 0 | ToxCast_308 | CCOCCOC(=O)C=Cc1ccc(OC)cc1 | 18 | 250.29 | 2.29 | 44.76 | 0 | 4 | 7 | 5.372 | 1 | 4.999 | 0 | 3.186 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_309 | 0 | ToxCast_309 | OCC(O)COc1ccc(Cl)cc1 | 13 | 202.64 | 1.07 | 49.69 | 2 | 3 | 4 | 3.947 | 0 | 4.15 | 0 | 3.222 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_310 | 0 | ToxCast_310 | CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1 | 42 | 603.75 | 2.83 | 121.4 | 1 | 12 | 32 | 5.989 | 1 | 6.21 | 1 | 3.55 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_311 | 0 | ToxCast_311 | N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2)cc1 | 23 | 312.37 | 2.1 | 118.2 | 4 | 4 | 8 | 4.854 | 0 | 5.043 | 1 | 3.931 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_312 | 0 | ToxCast_312 | O=C([O-])CCCOc1ccc(Cl)cc1Cl | 15 | 248.09 | 1.9 | 49.36 | 0 | 3 | 5 | 5.154 | 1 | 4.762 | 0 | 3.071 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_313 | 0 | ToxCast_313 | CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1 | 23 | 325.45 | 2.37 | 59.95 | 2 | 5 | 12 | 5.495 | 1 | 5.233 | 1 | 3.61 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_314 | 0 | ToxCast_314 | CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)n1 | 36 | 552.58 | -3.17 | 220.88 | 2 | 15 | 8 | 2.314 | 0 | 2.482 | 0 | 1.95 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_315 | 0 | ToxCast_315 | OCCOc1ccc(OCCO)cc1 | 14 | 198.22 | 0.43 | 58.92 | 2 | 4 | 6 | 4.268 | 0 | 3.753 | 0 | 3.029 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_316 | 0 | ToxCast_316 | CCCCCCCCCc1ccc(O)cc1 | 16 | 220.36 | 4.69 | 20.23 | 1 | 1 | 8 | 6.569 | 1 | 6.362 | 1 | 4.106 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_317 | 0 | ToxCast_317 | CCCCCCCCCCCCc1ccc(O)cc1 | 19 | 262.44 | 5.86 | 20.23 | 1 | 1 | 11 | 7.216 | 1 | 7.169 | 1 | 4.457 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_318 | 0 | ToxCast_318 | CCCc1ccc(OC)cc1 | 11 | 150.22 | 2.65 | 9.23 | 0 | 1 | 3 | 4.844 | 0 | 4.964 | 0 | 3.294 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_319 | 0 | ToxCast_319 | CC=Cc1ccc(OC)cc1 | 11 | 148.2 | 2.73 | 9.23 | 0 | 1 | 2 | 4.874 | 0 | 5.007 | 1 | 3.318 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_320 | 0 | ToxCast_320 | OC(c1ccccc1)(c1ccccc1)C1CN2CCC1CC2 | 22 | 293.41 | 3.26 | 23.47 | 1 | 2 | 3 | 5.412 | 1 | 5.692 | 1 | 3.679 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_321 | 0 | ToxCast_321 | CCCCC1CCC(=O)O1 | 10 | 142.2 | 1.88 | 26.3 | 0 | 2 | 3 | 4.334 | 0 | 4.485 | 0 | 3.065 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ToxCast_322 | 0 | ToxCast_322 | CCCCc1ccccc1 | 10 | 134.22 | 3.03 | 0 | 0 | 0 | 3 | 5.047 | 1 | 5.153 | 1 | 3.409 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
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