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Showing structure for T3D2003: 2,2',4,4',5-Pentabromobiphenyl
157767 -OEChem-10171907063D 22 23 0 0 0 0 0 0 0999 V2000 0.1775 2.9478 -0.1416 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.8689 -0.0439 2.7462 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.6106 -2.6772 -0.1188 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.1885 0.4034 -0.1080 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.5932 -0.4499 -0.3486 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.5107 0.0710 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9346 -0.0524 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1468 1.3127 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2682 -1.1003 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6798 -0.1153 1.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5778 -0.1083 -1.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6613 -1.0302 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5400 1.3828 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0684 -0.2342 0.9695 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9663 -0.2272 -1.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2972 0.2113 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7116 -0.2901 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7706 -2.0688 -0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0146 -0.0606 -2.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0346 2.3520 -0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6529 -0.2832 1.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4521 -0.2691 -2.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 10 1 0 0 0 0 3 12 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 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 13 2 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 16 2 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> 157767 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.11 10 0.11 11 -0.15 12 0.11 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 -0.15 > <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> 0002684700000002 > <PUBCHEM_MMFF94_ENERGY> 47.9414 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.525 > <PUBCHEM_SHAPE_FINGERPRINT> 11471102 20 18408604790181168828 12236239 1 17703793630151044999 12507560 18 17676485064247667193 13140716 1 18194959876079407336 13533116 47 18060136505323499119 13581323 91 16343987987576047775 13911987 19 18117015445173043028 14115302 16 17560518529557785751 14386348 63 17894352185047149658 15375358 24 17822013125097082562 15375462 189 17703788141109176106 15848702 151 18408603660937007943 16752209 62 14707776263582609817 16945 1 18339641243280701132 1813 80 18057900064829349022 200 152 18272086102198037775 20279233 1 17676492747980796786 20600515 1 15195014915456265105 20645477 70 18335417924814126182 21267235 1 18343027700238936278 21285901 2 17967810509754438494 23175994 123 18186806889194371412 23402539 116 18342452647051921941 23419403 2 13926296049914877849 23526113 38 17967251996417798608 23557571 272 17023179414255984092 23558518 356 17899141520797098932 23559900 14 18188208809484880209 2748010 2 18194961830284265340 474 4 17914888971101155704 4990 188 17821723940680572571 633830 44 17313096471789490343 69090 78 17968373541766139347 77492 1 17775571948235498271 81228 2 17970069950621462964 > <PUBCHEM_SHAPE_MULTIPOLES> 379.56 9.25 2.12 1.53 2.29 0.64 -1.19 -3.01 1.81 -2.37 0.22 1.28 -0.1 -0.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 746.942 > <PUBCHEM_SHAPE_VOLUME> 229.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2003: 2,2',4,4',5-Pentabromobiphenyl