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Showing structure for T3D1951: 2,2',4,4',5,6'-Hexabromobiphenyl
154282 -OEChem-10171907053D 22 23 0 0 0 0 0 0 0999 V2000 0.2154 -0.1759 -2.9434 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7234 2.8945 -0.1372 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7228 -2.8903 0.2046 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.6497 0.1596 2.6710 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.2271 -0.0239 -0.4044 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.5639 0.0266 0.4448 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.5495 -0.0043 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8961 0.0031 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1851 -0.0786 -1.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3069 0.0657 1.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5954 1.2125 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5953 -1.1993 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6999 0.0616 1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5782 -0.0827 -1.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9854 1.2193 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9852 -1.1922 0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3357 -0.0127 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6802 0.0171 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8095 0.1235 2.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0726 -0.1406 -2.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5311 2.1604 0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5310 -2.1280 0.4012 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 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 14 2 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 18 2 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 154282 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.11 10 -0.15 11 0.11 12 0.11 13 0.11 14 -0.15 15 -0.15 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 0.11 > <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> 00025AAA00000001 > <PUBCHEM_MMFF94_ENERGY> 50.4013 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.601 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17703800214620785278 11132069 177 18202274827685326305 11582403 64 17194832863092372200 11725454 13 17484764235171556504 12119455 92 17132395012165168406 12236239 1 17603308154323710921 12403259 415 17774997964442911928 12633257 1 18270382997209567384 13083527 12 17265515316181999271 13140716 1 18265906941993286913 13538477 17 17895482539035616323 13581323 91 18334855004539801842 13583140 156 18055604293229989104 14115302 16 17749402511022629255 14863182 85 18335150756647856383 15375462 189 17530681034990762688 15375462 478 17240766164144118957 16945 1 18410284817898869345 17980427 23 17843386617566130949 18175812 5 17703791448249701356 18186145 218 15410888548766017456 200 152 16298385768694650633 20028762 73 18056487373262540911 20233049 118 18186809092939621845 20344682 1 17775011167251416725 20510252 161 18340773628435426897 20600515 1 18340505429376753509 20645476 183 17313679259975682315 20645477 70 14779537964211773944 21486144 27 16916774219585909176 23366157 5 17608651944561060957 23402539 116 18342738529023690191 23419403 2 16967117738559030190 23557571 272 18271533004762930693 23559900 14 18342463651396398822 23598291 2 17169563010599877438 2748010 2 18049167670725349413 3286 77 16988292970941962109 350125 39 17977391538246584235 4072396 5 18187920652224846315 474 4 14908179772310246722 59755656 215 18337114453896625903 69090 78 17346595288084063439 77492 1 17603309258109206959 81228 2 18126875731964391465 8272917 22 15195021405246788093 > <PUBCHEM_SHAPE_MULTIPOLES> 406.09 8.74 2.05 2.03 1.13 0.01 0.61 0.12 -2.8 1.49 -0.1 -2.27 -0.03 0.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 789.857 > <PUBCHEM_SHAPE_VOLUME> 248.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1951: 2,2',4,4',5,6'-Hexabromobiphenyl