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Showing structure for CHEM044229: Drometrizole trisiloxane (INCI)
9848888 -OEChem-10101915363D 72 74 0 1 0 0 0 0 0999 V2000 3.7461 -0.3756 -0.6658 Si 0 0 0 0 0 0 0 0 0 0 0 0 4.1033 -0.4692 2.4779 Si 0 0 0 0 0 0 0 0 0 0 0 0 2.1163 -2.8137 -1.8566 Si 0 0 0 0 0 0 0 0 0 0 0 0 3.4110 -0.6031 0.9591 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6445 -1.2498 -1.5752 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2355 0.1179 0.3371 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0099 0.4075 0.1749 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3337 0.5637 0.0950 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5052 -0.8132 0.3712 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6429 1.4565 -1.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2311 2.0623 -1.2673 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5472 2.3237 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4942 -0.9457 -1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3461 3.3646 -2.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0460 2.4647 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9867 3.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6231 -1.5664 2.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6193 1.3080 2.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7409 -2.8076 -3.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4458 -3.5799 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5123 -3.9009 -2.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7849 1.3513 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5075 3.7282 -0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1692 1.5013 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8919 3.8784 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7227 2.7649 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4834 5.2295 -0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7780 -0.6936 0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6122 -1.5715 0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0963 -1.1858 0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7411 -2.9596 0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1955 -2.5759 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0690 -3.4242 0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2026 2.0323 -0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1930 1.5679 -2.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6187 1.3676 -1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9643 3.2377 0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7903 1.5509 0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6443 -1.9839 -0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6819 -0.8764 -2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2309 -0.3232 -0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9107 4.1254 -1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8586 3.1870 -3.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3615 3.7740 -2.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9746 -0.3540 3.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5579 -2.0255 3.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3056 -0.8978 4.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4058 -1.2475 1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0273 -1.5191 3.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3690 -2.6072 2.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3745 1.6340 2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7585 1.9789 2.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0411 1.4016 3.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0993 -2.3873 -4.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3840 -3.8244 -3.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1034 -2.2043 -2.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2280 -3.6382 0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6221 -2.9794 0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0743 -4.5912 -0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3041 -3.9937 -1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1422 -4.9038 -2.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9456 -3.4744 -3.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1374 4.5987 -0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7968 2.9189 -0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6790 5.3830 -1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4231 5.3414 0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8118 6.0214 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6748 0.0920 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9680 -0.5569 0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8958 -3.6232 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1869 -3.0267 0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2444 -4.4894 0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 6 68 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 8 28 2 0 0 0 0 9 29 2 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 63 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 2 0 0 0 0 30 69 1 0 0 0 0 31 33 2 0 0 0 0 31 70 1 0 0 0 0 32 33 1 0 0 0 0 32 71 1 0 0 0 0 33 72 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9848888 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 61 70 44 3 51 67 36 108 88 64 56 107 72 85 97 101 58 31 65 18 62 26 110 17 112 81 30 46 106 71 42 119 96 50 68 5 54 29 49 21 75 92 6 59 60 52 15 87 90 84 63 45 77 69 53 66 80 48 24 118 34 22 20 73 38 76 57 93 16 111 113 25 28 47 12 27 14 19 35 4 91 100 2 104 39 43 117 11 23 82 7 55 98 37 8 41 10 114 32 109 83 89 9 78 94 40 79 105 99 95 102 115 86 74 103 33 13 116 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 38 1 0.76 10 -0.08 12 0.14 13 -0.08 15 -0.14 16 -0.08 17 -0.08 18 -0.08 19 -0.08 2 0.54 20 -0.08 21 -0.08 22 0.08 23 -0.15 24 -0.02 25 -0.14 26 -0.15 27 0.14 28 0.29 29 0.29 3 0.54 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.59 5 -0.59 6 -0.53 63 0.15 64 0.15 68 0.45 69 0.15 7 0.86 70 0.15 71 0.15 72 0.15 8 -0.71 9 -0.71 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 14 hydrophobe 1 6 donor 1 8 acceptor 1 9 acceptor 5 7 8 9 28 29 rings 6 15 22 23 24 25 26 rings 6 28 29 30 31 32 33 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 33 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0096483800000001 > <PUBCHEM_MMFF94_ENERGY> 65.7128 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.701 > <PUBCHEM_SHAPE_FINGERPRINT> 10622 236 17749937874126731080 12107698 1 18333736836275640526 12128747 34 17059784291433880513 12422481 6 18059848506328181255 12788726 201 18259990348947936161 13383661 66 17056717753504754158 1361 2 17981054329501419503 14068700 675 17895179005502214218 14068700 686 18343302561145846148 14725015 67 18411139138571373058 150020 26 17916313731785379022 15420108 30 17480850261835141832 15484559 13 17465680274042175548 17909252 39 18342471351982610112 17974551 9 16840790041971476616 18681886 176 18269003136482896644 19301679 30 18338250344698628825 19315092 285 17385991910345666578 19319366 153 17464819360943109372 1979834 28 18131075982051194003 20764821 26 18267872863803727983 23559900 14 18268999682590257679 25222932 49 17681561659699215099 3004659 81 18187086203976287125 463206 1 18195257830408114359 5081480 168 12902684723885911778 5309563 4 18340498866882509549 613672 6 18411691102514987503 6679774 75 17177446170311706625 6823239 73 18269567035333875006 > <PUBCHEM_SHAPE_MULTIPOLES> 701.21 12.68 6.18 2.91 10.86 3.3 -1.43 -9.03 -5.93 4.45 3.42 -6.21 -1.76 2.38 > <PUBCHEM_SHAPE_SELFOVERLAP> 1396.021 > <PUBCHEM_SHAPE_VOLUME> 420.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044229: Drometrizole trisiloxane (INCI)