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Showing structure for T3D1976: 3,3',4,4',5,5'-Hexabromobiphenyl
104942 -OEChem-10171907063D 22 23 0 0 0 0 0 0 0999 V2000 3.6601 -2.8154 0.7551 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.6601 -2.8155 -0.7551 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 2.8161 -0.7546 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.6583 2.8162 0.7546 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4282 0.0008 0.0001 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.4282 0.0009 -0.0001 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7235 -0.0006 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7235 -0.0006 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4206 1.1663 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4206 1.1663 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4211 -1.1671 0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4212 -1.1671 -0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8160 -1.1667 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8161 -1.1667 -0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8155 1.1665 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8155 1.1666 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5132 0.0001 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5132 0.0000 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8995 2.0785 -0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8995 2.0785 0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9004 -2.0795 0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9004 -2.0795 -0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 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 11 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 14 2 0 0 0 0 12 22 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 104942 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.11 10 -0.15 11 -0.15 12 -0.15 13 0.11 14 0.11 15 0.11 16 0.11 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 11 13 15 17 rings 6 8 10 12 14 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> 000199EE00000001 > <PUBCHEM_MMFF94_ENERGY> 56.9863 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.601 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 18341895224811672575 12107183 9 17906453225280635522 12173636 292 18272082808095369541 12236239 1 18410856555344822282 12390115 104 17773050674280592865 12788726 201 17917717868664361769 13167823 11 18410575088958325542 13533116 47 18408884023311668523 13583140 156 17822298950875813649 13760787 19 18340208591201473455 14178342 30 18339342111899269274 14289901 80 18410855494487900531 14341114 176 18411704257398674954 14576447 43 18337665425370764414 15042514 8 18341897454717136191 15196674 1 18410575088958046209 15442244 35 18337953368383028296 15536298 74 18412544314826692482 17492 89 18410573989595118411 17834072 33 18336547208806479830 1813 80 17168432545622385918 18186145 218 17240475935744672459 18681886 176 18272085041873937202 19050596 39 18410574023811444578 19422 9 18410572885640141670 19591789 44 15670704645526950917 200 152 18411415154654849239 20281475 54 18410847767842111426 20510252 161 18059860507141786625 20645477 70 18261107431245072338 21065198 48 18338516335278948641 21267235 1 18410865360027921987 21501502 16 18410856563934756869 21709351 56 18335415794625885628 221490 88 18334864960633099466 2255824 54 18333733511950198658 23402539 116 18341607161533945351 23402655 69 18408322168242435820 23557571 272 17703794690981898760 23558518 356 18409168796712739515 23559900 14 18342729736946027810 23598288 3 18131350838752035093 23598291 2 18335977593000888286 312423 11 18335149656718834643 335352 9 18122626041754157446 34797466 226 17346604101636659284 350125 39 18410575080447642177 3545911 37 18410573985151464150 4214541 1 18411982433919526053 4409770 3 17033303481470582988 474 4 17968383471503836836 5104073 3 18338516455538033521 53777708 50 18410857667746698250 543358 83 18336832987915394796 559249 180 18193552264271526475 57096353 35 18266741478938116703 58051976 100 18410855473108243455 58051976 378 18343302569529766886 633830 44 17168148901228286896 67856867 119 18337665429728788344 7097593 13 18337387115615866474 7364860 26 18409730664755830022 77779 3 18410857663446423638 7832392 63 18339081493215091288 84936 182 18268994348858768960 9709674 26 18408327704624663546 9981440 41 17902510729304220176 > <PUBCHEM_SHAPE_MULTIPOLES> 406.09 11.33 3.28 0.85 0 0 0 0 0 0 0 0 0 -2.35 > <PUBCHEM_SHAPE_SELFOVERLAP> 788.242 > <PUBCHEM_SHAPE_VOLUME> 249.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1976: 3,3',4,4',5,5'-Hexabromobiphenyl