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Showing structure for CHEM055750: (+)alpha-hexabromocyclododecane
73425481 -OEChem-10111919533D 36 36 0 1 0 0 0 0 0999 V2000 3.2210 -2.3075 1.4584 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.4553 2.8646 -1.1088 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4795 -3.6992 -0.9863 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.1812 -1.5507 -0.6137 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0275 4.2991 1.0270 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.6886 -1.0211 -1.8024 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.9158 1.8843 -0.3607 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3009 2.8353 -0.2642 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0871 -0.9251 0.6317 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5894 -2.2957 0.4127 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2951 -1.0368 -0.1394 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9316 -0.0114 -0.2789 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3131 1.1675 0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8651 -1.5767 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4515 0.1324 0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1714 -2.1043 0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6193 2.1642 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1663 1.1812 -0.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8122 0.3571 0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8888 -0.7143 -1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4525 3.3582 -1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7640 -0.3505 1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2086 -2.7608 1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7166 1.1456 -1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4950 1.6961 1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3898 2.9321 0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1824 -2.3971 -0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3728 -0.8462 -0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6227 1.9081 1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4362 0.6765 1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1866 -3.0629 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2338 -1.4373 1.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6054 -0.2815 1.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3709 0.6929 0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3747 0.8215 -1.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8402 1.7454 -1.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 7 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 5 8 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 24 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 23 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 13 30 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 33 1 0 0 0 0 15 34 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 25 1 0 0 0 0 17 26 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 73425481 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 4 5 10 2 7 8 3 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> 0460624900000001 > <PUBCHEM_MMFF94_ENERGY> 47.6494 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.452 > <PUBCHEM_SHAPE_FINGERPRINT> 10759866 29 17533800220925182374 11321824 6 18337383829765262434 12553582 1 18409739451562800026 12788726 201 18337959991037988876 13140716 1 18265331716290448393 14081887 123 18340190909443634400 14178342 30 17186992104294306360 1420 336 18339371871342463002 14251711 518 18334299725540623490 14251745 187 18122914393385361664 14251751 93 17976563627666458174 14251757 5 18194992710851431598 16752209 62 18334857169235253470 17093844 170 17904466747652564997 20600515 1 18129646595491923723 20905425 154 18338796844035723652 2334 1 18408888412451701337 23419403 2 17485322881836519625 23557571 272 18343576327077903074 23559900 14 17768531947098112009 238 59 16539317675739238671 2748010 2 15377680720742810172 352729 6 18048595915424320017 5262128 65 17913234192862776006 5939293 188 18124029293738255000 7832392 63 18194682798495521639 > <PUBCHEM_SHAPE_MULTIPOLES> 406.09 5.84 5.52 1.46 2.84 0.36 -0.17 -1.02 -1.08 -4.1 -0.05 0.91 0 -0.89 > <PUBCHEM_SHAPE_SELFOVERLAP> 696.322 > <PUBCHEM_SHAPE_VOLUME> 276.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM055750: (+)alpha-hexabromocyclododecane