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Showing structure for T3D1924: 2,2',3,3',5,6'-Hexabromobiphenyl
153887 -OEChem-10171908123D 22 23 0 0 0 0 0 0 0999 V2000 -0.4204 -2.7119 -0.4264 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0228 0.6058 -2.5383 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.2999 -0.4725 3.0783 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.8065 -2.4043 -0.8274 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.4292 3.1137 0.2819 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.3957 0.4928 -1.9935 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.5598 0.1053 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8794 0.0638 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3087 -1.0276 -0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1919 1.3395 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7457 0.2690 -0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4025 -0.1826 1.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6898 -0.9261 -0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5728 1.4410 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1264 0.2280 -0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7832 -0.2237 1.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3218 0.3082 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6452 -0.0185 0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6114 2.2263 0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2077 -0.4143 2.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3987 0.3938 -0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7177 -0.0551 0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 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 13 1 0 0 0 0 10 14 2 0 0 0 0 10 19 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 153887 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.11 10 -0.15 11 0.11 12 0.11 13 0.11 14 0.11 15 0.11 16 -0.15 17 -0.15 18 -0.15 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 0.11 > <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> 0002591F00000001 > <PUBCHEM_MMFF94_ENERGY> 54.2725 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.601 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 18271804558364901742 11640471 11 18041563520768739269 11725454 13 16625974185664763473 11796584 16 18058457504572176006 12236239 1 17967809448749647144 12491281 212 18261120668439416400 12553582 1 18195242437477732583 12596599 1 17530679913941488794 12714826 92 17846222197497069447 12716301 132 18058143112496240035 12788726 201 18261678193944484939 13464514 151 16914544237968944585 13538477 17 18188198892563779123 13583140 156 17559649833641142874 13965767 371 17827630353419854521 14022347 108 18123174960661936819 14817 1 16304357254815464787 15219456 202 16988840605036691898 15842332 3 18040988506009038603 16752209 62 18338504327036088319 16945 1 18409443725905745626 18186145 218 17632581513331413664 18219364 16 16056585590893062505 19049666 15 17346321444725998395 19422 9 18040990730939481754 20510252 161 18202275948655856097 20600515 1 17911502501125708019 20645476 183 17604713407720825591 20645477 70 15647319823804793106 20739085 24 15937550134662313860 20871999 31 18271816743166008828 21618674 53 18114192890822826137 21639500 275 16443063945368038748 21756936 100 17605020103093495724 22112679 90 18114174220441656773 23175994 123 16415206680138387200 23402539 116 18270950349631112727 23419403 2 16916493874180225483 23493267 7 17988366961846123456 23526113 38 17060047142773128931 23557571 272 17988917890181075057 23559900 14 17988368049264010582 23598291 2 17894623734417723334 2748010 2 16917053486590824512 298252 57 18335996267681916304 474 4 17170121584524943300 6049 1 17489867176089134769 621550 5 17488191580824942035 6992083 37 18040708139191886461 7615 1 17968082114753968312 77492 1 17967807241183975360 9981440 41 17178848537195638516 > <PUBCHEM_SHAPE_MULTIPOLES> 406.09 7.02 2.52 2.39 1.72 0.12 1.03 1.21 -2.51 -4.25 -0.43 2.22 -0.13 -1.25 > <PUBCHEM_SHAPE_SELFOVERLAP> 790.441 > <PUBCHEM_SHAPE_VOLUME> 250 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1924: 2,2',3,3',5,6'-Hexabromobiphenyl