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Showing structure for CHEM043856: Ethoxysulfuron
3623881 -OEChem-10101915193D 45 46 0 0 0 0 0 0 0999 V2000 -2.5720 1.5154 1.7797 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4229 1.1247 0.4336 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5184 0.4304 -2.1015 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1032 2.8825 1.6389 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3457 1.1176 2.9424 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4182 1.9264 -1.1942 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.4475 0.5383 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1855 1.9269 0.4922 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1958 0.4952 1.6886 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9626 -0.1817 1.1293 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6930 0.8905 -0.0416 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9888 -1.3330 0.8392 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5592 -0.1507 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1059 -0.4990 -1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1583 -1.1120 0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2518 -1.8084 -1.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3040 -2.4214 0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8508 -2.7696 -0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5351 -0.0377 -3.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0348 0.8414 1.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2804 -0.2095 0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5297 1.0658 -3.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 0.8300 -0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2409 -1.3252 0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7823 -0.2621 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5214 3.0228 -1.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3909 -3.5120 1.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5350 -0.8592 1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9405 -2.1166 -2.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7755 -3.1685 0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9715 -3.7875 -1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0242 -0.3134 -3.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9823 -0.8994 -2.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2792 -0.4424 2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6815 -1.0259 1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0273 1.9601 -3.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0353 1.3574 -2.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2322 0.7459 -3.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7912 -0.2833 -0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6295 2.7332 -1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2463 3.4280 -0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0346 3.8108 -1.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1282 -3.1984 2.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -3.8929 0.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1176 -4.3263 1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 9 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 19 1 0 0 0 0 6 23 1 0 0 0 0 6 26 1 0 0 0 0 7 24 1 0 0 0 0 7 27 1 0 0 0 0 8 20 2 0 0 0 0 9 20 1 0 0 0 0 9 34 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 35 1 0 0 0 0 11 21 1 0 0 0 0 11 23 2 0 0 0 0 12 21 2 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 15 28 1 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 17 18 2 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 22 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3623881 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 14 51 1 34 13 56 53 74 96 105 118 68 23 12 111 71 84 91 107 114 27 120 116 93 45 85 47 22 79 15 109 123 81 113 69 90 75 125 8 87 44 48 65 88 42 127 83 28 35 31 29 115 64 130 25 67 97 9 52 30 66 102 72 126 103 76 16 112 39 92 80 86 77 6 55 41 59 82 21 5 70 4 101 10 60 122 7 89 63 121 43 108 94 58 61 40 99 26 124 24 46 110 33 32 54 20 38 19 104 100 95 117 98 50 73 36 78 128 62 106 2 17 119 49 18 57 129 37 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 1.62 10 -0.55 11 -0.62 12 -0.62 13 0.08 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.28 2 -0.27 20 0.87 21 0.74 23 0.39 24 0.39 25 -0.15 26 0.28 27 0.28 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 34 0.42 35 0.37 39 0.15 4 -0.65 5 -0.65 6 -0.36 7 -0.36 8 -0.57 9 -0.79 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 6 11 12 21 23 24 25 rings 6 13 14 15 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <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> 5 > <PUBCHEM_CONFORMER_ID> 00374BC900000003 > <PUBCHEM_MMFF94_ENERGY> 74.9144 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.74 > <PUBCHEM_SHAPE_FINGERPRINT> 10928967 22 17845649394847123135 11315621 136 18340779186851368134 12422481 6 16772698592628175635 12553582 1 17561081466320427895 12714826 92 17131837577118592873 12788726 201 17988939897835794315 13726171 33 17129611130344681104 150020 26 16557364647575904870 17349148 13 18261945332441330496 17357779 13 16732987530777367636 20775530 9 17485356009183680167 235170 7 17603856853618089198 23598288 3 18060135397253279969 2838139 119 10951235272135874235 484985 159 18196921202559600319 508706 21 15841558491617003173 574716 61 18409453608783924668 602551 16 16415474948475654406 9862522 239 16343699885760114405 > <PUBCHEM_SHAPE_MULTIPOLES> 498.49 11.21 3.32 2.71 7.7 1.26 1.2 6 -0.09 2.43 -0.45 -2.91 -1.38 -3.27 > <PUBCHEM_SHAPE_SELFOVERLAP> 1027.969 > <PUBCHEM_SHAPE_VOLUME> 286.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043856: Ethoxysulfuron
