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Showing structure for T3D1936: 2,2',3,3',4,5,5',6,6'-Nonabromobiphenyl
153897 -OEChem-10171908133D 22 23 0 0 0 0 0 0 0999 V2000 0.1802 2.8502 -0.1136 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.1840 -2.8517 0.1184 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 0.1179 2.8635 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7065 -0.1190 -2.8628 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.5294 -2.8771 0.1169 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.5253 2.8792 -0.1154 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.1983 0.0023 0.0004 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.1207 -0.1159 -2.7922 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.1233 0.1163 2.7898 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.4818 -0.0007 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9754 -0.0005 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1794 1.2066 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 -1.2073 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6735 0.0497 1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6724 -0.0505 -1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5758 -1.2066 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5741 1.2074 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2726 0.0008 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0674 -0.0505 -1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0684 0.0498 1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7654 -0.0004 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8537 -0.0002 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 13 16 2 0 0 0 0 14 20 1 0 0 0 0 15 19 2 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 153897 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.11 12 0.11 13 0.11 14 0.11 15 0.11 16 0.11 17 0.11 18 0.11 19 0.11 2 -0.11 20 0.11 21 -0.15 22 0.15 3 -0.11 4 -0.11 5 -0.11 6 -0.11 7 -0.11 8 -0.11 9 -0.11 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 hydrophobe 1 6 hydrophobe 1 7 hydrophobe 1 8 hydrophobe 1 9 hydrophobe 6 10 12 13 16 17 18 rings 6 11 14 15 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 0002592900000001 > <PUBCHEM_MMFF94_ENERGY> 73.7072 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.834 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 17561365067406267723 11582403 64 16884083595471436893 11640471 11 17630912519057869993 11725454 13 17315883771845725013 12236239 1 17775286062380109131 12553582 1 18339648824346553334 13009979 54 17561361747080400766 13140716 1 18265898145847484560 13583140 156 18341345409463841593 13911987 19 18333452067043203222 13965767 371 17200262264384605369 15309172 13 18336270114786205194 15324884 4 17603586330897699719 15842332 3 17775004591756459583 16945 1 18410012135390107106 17357779 13 18260825952131416444 1813 80 17985842427942247598 18219364 16 18260828240990002826 19930381 70 18335979843558054251 200 152 18271798017024039597 20645477 70 18334003974008328750 20691752 17 17988067984872446696 21033648 29 17749381606953030852 21065201 7 16081368540054501450 21756936 100 17771929365313948800 22112679 90 17489868219850512169 22182313 1 17603587430462003255 23175994 123 18114187418976449140 2334 1 17977666743166940174 23402539 116 18273493468533925988 23419403 2 17894922801585642675 23493267 7 16805597062630838020 23526113 38 17823401726430567656 23557571 272 16805040713909899063 23558518 356 17824832131013742648 23559900 14 16443616892807065650 23598288 3 17559116471511461787 23598291 2 17917993901189559828 350125 39 17544201935662626792 4340502 62 18198651937304666075 474 4 18199742717063455552 5265222 85 16298684849729076706 57527295 17 17680410174925014063 633830 44 18057906777541543780 70251023 43 18195511615440575767 7615 1 17775279456773285457 77492 1 17775004587413934981 > <PUBCHEM_SHAPE_MULTIPOLES> 485.65 8.24 2.72 2.67 1.94 0 0 0 0 3.75 0 -4.78 0 -0.35 > <PUBCHEM_SHAPE_SELFOVERLAP> 918.391 > <PUBCHEM_SHAPE_VOLUME> 305.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1936: 2,2',3,3',4,5,5',6,6'-Nonabromobiphenyl