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Showing structure for CHEM055751: (+)beta-hexabromocyclododecane
11479239 -OEChem-10111919533D 36 36 0 1 0 0 0 0 0999 V2000 0.8425 -2.8960 -2.2009 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.9959 -4.0497 0.8714 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7816 0.8876 1.6428 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.3115 -0.2794 -0.6396 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.9549 3.0010 -1.1112 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.2796 3.1256 -0.3729 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.2157 -2.6492 -0.2924 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0452 -2.3395 0.5340 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1081 0.7805 0.5842 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8864 0.4146 0.5522 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6876 2.2153 0.1869 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1188 1.5366 -0.1704 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4143 -1.7000 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0580 -1.3436 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2890 -0.2324 -0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0449 -0.7994 1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2861 2.3333 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8394 1.9950 0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5908 -3.6400 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2620 -2.0281 1.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4020 0.3761 1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4361 0.8049 1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7495 2.8862 1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9063 1.2432 -1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7080 -1.7461 0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2620 -2.1327 -0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6285 -1.7971 -0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5060 -0.5114 -0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4807 -0.1380 -1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 0.0112 -1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7135 -1.6054 1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4839 -0.5133 1.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2289 1.6909 -1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1179 3.3553 -0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4918 1.2160 1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0196 2.8617 1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 8 14 1 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 22 1 0 0 0 0 11 17 1 0 0 0 0 11 23 1 0 0 0 0 12 18 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 16 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11479239 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 25 7 16 26 22 18 11 24 19 20 6 27 15 21 8 23 14 17 10 4 13 3 12 2 5 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.23 10 0.23 11 0.23 12 0.23 2 -0.23 3 -0.23 4 -0.23 5 -0.23 6 -0.23 7 0.23 8 0.23 9 0.23 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 hydrophobe 1 6 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <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> 00AF28C700000001 > <PUBCHEM_MMFF94_ENERGY> 50.0435 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.452 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 17617663601653627860 10759866 29 17751921573845818676 10871710 139 17400369343370351180 11321824 6 17765150957373898223 11370993 70 18340192055440571672 12553582 1 16969983156313679882 12596599 1 17556022377229970799 13140716 1 18050001400374635393 138480 1 17832425297815849816 14178342 30 18268139860250556808 1420 336 16175387435859318531 14251745 187 18051974714793716866 14251751 93 17761225701364203484 15210252 30 17465688700899359228 17093844 170 17904191543127704912 20905425 154 17113532615402603646 21141583 151 16973646144741605518 21524375 3 18270958050344242658 2334 1 17690566702821545163 23419403 2 16160702513256991658 23557571 272 16761113845501300859 23558518 356 18338232666186158493 23559900 14 18268986480104148968 23566358 2 18193821666817802957 23598288 3 17904758139397506218 238 59 18411132528848391231 2748010 2 18265625277172962043 352729 6 18266744769099414273 484985 159 15366649496575059698 5262128 65 17699013881501843367 6438718 38 17482563279438930774 7832392 63 17834956369799660755 > <PUBCHEM_SHAPE_MULTIPOLES> 406.09 6.16 5.35 1.47 1.12 2.14 -0.41 -4.19 0.48 0.91 -0.97 -0.82 0.8 0.5 > <PUBCHEM_SHAPE_SELFOVERLAP> 696.081 > <PUBCHEM_SHAPE_VOLUME> 276.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM055751: (+)beta-hexabromocyclododecane