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Showing structure for T3D1987: 2,3',4,4',5,5'-Hexabromobiphenyl
108023 -OEChem-10171907063D 22 23 0 0 0 0 0 0 0999 V2000 -0.6050 0.1122 -2.9687 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.4819 -2.9209 0.1104 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 2.9054 0.3292 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.9533 -0.1027 2.7031 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.2450 -0.0116 0.3445 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.5772 0.0142 -0.3503 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.5521 -0.0011 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8913 0.0021 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2473 1.2044 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2482 -1.2099 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5497 0.0497 -1.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6346 -0.0426 1.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6396 -1.2130 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6387 1.2012 0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0286 -0.0400 1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9437 0.0524 -1.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3348 -0.0075 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 0.0075 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6984 2.1446 0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7002 -2.1476 -0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 -0.0794 2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4530 0.0894 -2.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 13 2 0 0 0 0 10 20 1 0 0 0 0 11 16 2 0 0 0 0 12 15 1 0 0 0 0 12 21 1 0 0 0 0 13 17 1 0 0 0 0 14 17 2 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 108023 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.11 10 -0.15 11 0.11 12 -0.15 13 0.11 14 0.11 15 0.11 16 -0.15 17 0.11 18 0.11 19 0.15 2 -0.11 20 0.15 21 0.15 22 0.15 3 -0.11 4 -0.11 5 -0.11 6 -0.11 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 hydrophobe 1 6 hydrophobe 6 7 9 10 13 14 17 rings 6 8 11 12 15 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 0001A5F700000001 > <PUBCHEM_MMFF94_ENERGY> 52.9489 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.601 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17894627045758270344 11370993 144 18261403195872941105 11471102 20 18410571795345910176 12236239 1 17632574954842395483 12670546 56 17775002362478548753 12916748 109 15769781285828520673 13140716 1 18267014150123329498 13533116 47 18342174449663012715 13538477 17 17131537449024984719 13544592 145 17749672887740862019 13583140 156 18271809089908619225 14289901 80 18410853282943765793 14386348 63 17603587413155494667 14739800 52 15983954061093055898 15342168 16 18119525689853470964 15842332 3 17703504467088007047 16945 1 18411410714243935214 1813 80 17915188918943079558 18785283 64 18115878563019246412 19049666 15 17605538964785214476 19784866 34 18126558157914288416 200 152 18343294856264095771 20279233 1 17821449049472021547 20600515 1 16443059530453090181 20645476 183 17703781578657455367 20645477 70 18336257947144238766 21033648 29 17968087642825511545 21065201 7 16370721508930202651 2255824 54 18343581841863481150 2297311 6 16153708687359125758 23402539 116 15936408961477031523 23526113 38 17968927579561941546 23557571 272 17022895727149537244 23559900 14 16660360355535763714 23598291 2 17775279521303543516 2838139 119 18125999370327904969 31174 14 18335134268030406766 3286 77 18262235512794575142 4409770 3 15682282906240983671 474 4 18200025295720245344 602551 16 16226334810455042312 6049 1 17822013068872163076 621550 5 17751378191652277734 633830 44 17987251091242116764 7495541 125 17458349671590623096 7615 1 17632286874221924977 77492 1 17632292384627912357 8272917 22 18343303639050379103 9981440 41 16335226233334655400 > <PUBCHEM_SHAPE_MULTIPOLES> 406.09 10.45 2.07 2.04 3.08 0.02 -0.6 0.08 2.92 -4.4 0.3 2.88 -0.03 0.21 > <PUBCHEM_SHAPE_SELFOVERLAP> 787.79 > <PUBCHEM_SHAPE_VOLUME> 249.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1987: 2,3',4,4',5,5'-Hexabromobiphenyl