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Showing structure for T3D0096: Ethion
3286 -OEChem-03232317573D 41 40 0 0 0 0 0 0 0999 V2000 1.4711 0.1415 -1.8353 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5127 -0.1520 -1.8550 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8699 0.7388 -1.1666 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9120 -0.7184 -1.1540 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0936 0.2962 -0.4641 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.1189 -0.3121 -0.4699 P 0 0 0 0 0 0 0 0 0 0 0 0 2.6621 1.3844 0.6780 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1038 -1.0663 0.4386 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6398 -1.3638 0.6868 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0942 1.0477 0.4385 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0265 -0.0169 -0.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5180 2.7575 0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4347 -2.3125 -0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4981 -2.7425 0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4477 2.2974 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1149 3.5155 1.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3648 -3.3926 0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0466 -3.4735 1.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3363 3.3714 0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0626 -0.9052 -0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 0.8577 -0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4633 3.1565 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7528 2.8755 -0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7303 -2.5346 -0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4452 -2.2704 -0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4555 -3.1502 0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7610 -2.8724 -0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7758 2.5239 -0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4740 2.2587 -0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9944 4.5815 1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1723 3.1261 2.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8678 3.3940 2.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6146 -4.3701 0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0564 -3.1742 1.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3607 -3.4414 1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9283 -4.5429 1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0923 -3.0720 1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7713 -3.3394 2.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6023 4.3513 0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9952 3.1481 1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3160 3.4178 1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 11 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 18 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 19 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3286 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 11 78 24 38 46 42 4 28 27 5 21 15 59 29 35 18 13 30 19 9 65 43 36 37 69 47 3 77 34 63 22 32 50 6 48 17 73 7 55 25 2 61 39 12 74 70 80 26 44 60 16 57 66 31 72 75 54 40 23 53 51 68 71 62 64 49 67 58 33 41 14 56 52 10 76 8 79 20 45 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.48 10 -0.55 11 0.46 12 0.28 13 0.28 14 0.28 15 0.28 2 -0.48 3 -0.68 4 -0.68 5 1.47 6 1.47 7 -0.55 8 -0.55 9 -0.55 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12 > <PUBCHEM_PHARMACOPHORE_FEATURES> 0 > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00000CD600000001 > <PUBCHEM_MMFF94_ENERGY> -1.5571 > <PUBCHEM_FEATURE_SELFOVERLAP> 0 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18339643442076889284 11552529 35 18336549437958290847 12596599 1 17385728006064105707 12633257 1 18122344575367381166 13533116 47 18409161108953323423 13583140 156 18341615978880238455 14081887 123 18191866940668738947 14178342 30 18187645872606355742 19078846 21 18271804563050356892 23557571 272 17972035018196219699 23559900 14 18190176969663787973 > <PUBCHEM_SHAPE_MULTIPOLES> 390.63 9.91 4.78 1.71 0.09 0.04 0.25 0.04 1.07 -0.17 -3.84 0.02 -0.01 0.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 639.267 > <PUBCHEM_SHAPE_VOLUME> 272.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0096: Ethion