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Showing structure for T3D2024: 2,2',4,4',6-Pentabromobiphenyl
154511 -OEChem-10171906193D 22 23 0 0 0 0 0 0 0999 V2000 0.5233 2.8977 -0.1369 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.5221 -2.8971 -0.1414 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.6775 -0.0034 2.7488 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.3809 0.0000 -0.1225 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.4306 0.0012 -0.3286 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 0.0002 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7543 0.0003 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3985 1.2082 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3982 -1.2078 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4978 -0.0017 1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4045 0.0022 -1.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7934 1.2079 -0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7931 -1.2079 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8918 -0.0018 0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7982 0.0020 -1.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4907 0.0000 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5419 0.0000 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8427 0.0038 -2.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 2.1479 -0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3408 -2.1480 -0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4749 -0.0031 1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2894 0.0037 -2.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 14 17 2 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 154511 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.11 10 0.11 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.11 17 0.11 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 8 0.11 9 0.11 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 hydrophobe 6 6 8 9 12 13 16 rings 6 7 10 11 14 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 00025B8F00000001 > <PUBCHEM_MMFF94_ENERGY> 47.334 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.525 > <PUBCHEM_SHAPE_FINGERPRINT> 10906281 52 18042989617277527380 11471102 20 18409165515067185285 12011746 2 18334300859738900782 12119455 92 18187363242236106018 12236239 1 17703791413932057047 12293681 4 18187373112382448849 124424 183 17821450170685196128 12500047 106 16153708747562540674 12507560 18 17603584123179229072 12592029 89 18334851697415542730 13140716 1 18266454498736433336 13538477 17 17417805184373882943 13760787 19 18131346411078635095 13911987 19 18261973924196641582 14115302 16 17632010957370576349 14251717 144 18411419501066852815 14993402 34 18342459257375712678 15207287 21 17821451252669094123 15309172 13 18409455799327917850 16945 1 18410851062102749750 18186145 218 18271514385952634460 200 152 18272649039282361973 20279233 1 17748832903390033163 20344682 1 17822008705090633551 20645477 70 18335979753385431438 21267235 1 18343027687338177638 23175994 123 18187089451029910052 23402539 116 18273208703728239934 23419403 2 17679328482800207361 23493267 7 17240479191820538696 23526113 38 17821730485719972313 23557571 272 16805319955361223806 23559900 14 18410848906794012795 23598291 2 17916041061549192233 2748010 2 18124038098974937462 3060560 45 18411696599413821367 3286 77 18189059857539484045 350125 39 17616823566396655524 4340502 62 18341900710133502523 474 4 17844799485639009928 568465 68 18041864881438301298 69090 78 18040995172315584219 77492 1 17703794712430010535 81228 2 17826247189546374324 8272917 22 18341899528906486167 > <PUBCHEM_SHAPE_MULTIPOLES> 379.56 8.37 2.15 1.53 0.68 0 -1.21 0 1.66 -1.27 0.24 1.1 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 747.991 > <PUBCHEM_SHAPE_VOLUME> 229 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2024: 2,2',4,4',6-Pentabromobiphenyl