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Showing structure for T3D2019: 4,4'-Dibromobiphenyl
7110 -OEChem-10171906203D 22 23 0 0 0 0 0 0 0999 V2000 5.4030 -0.0014 -0.0012 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.4030 -0.0014 0.0012 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7234 0.0006 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7234 0.0006 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4214 1.1670 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4213 1.1670 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4204 -1.1662 0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4204 -1.1661 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8163 1.1666 -0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8163 1.1666 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8153 -1.1665 0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8152 -1.1665 -0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5132 -0.0002 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5131 -0.0002 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9220 2.0904 -0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9219 2.0905 0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9205 -2.0893 0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9206 -2.0893 -0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3455 2.0818 -0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3455 2.0817 0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3437 -2.0822 0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3437 -2.0821 -0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 11 2 0 0 0 0 7 17 1 0 0 0 0 8 12 2 0 0 0 0 8 18 1 0 0 0 0 9 13 2 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7110 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.11 10 -0.15 11 -0.15 12 -0.15 13 0.11 14 0.11 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.11 20 0.15 21 0.15 22 0.15 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 hydrophobe 1 2 hydrophobe 6 3 5 7 9 11 13 rings 6 4 6 8 10 12 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 00001BC600000001 > <PUBCHEM_MMFF94_ENERGY> 41.9662 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 11401426 45 18409726279377994960 11471102 20 18334855021746044790 12236239 1 18410573985151451152 12251169 10 18410855460128161847 13288520 33 18272091590886647838 13380535 76 18410577287981795463 14144814 61 18410855438653325401 15442244 35 18194683657546632906 15536298 74 18342175570707057248 17802600 8 18410852165888687489 17834072 33 18411135865710802478 18186145 218 17822001051437637143 18522853 276 18413670210011553400 200 152 18341889697457060181 20510252 161 17988647329122328713 20645477 70 18262233313787513850 21267235 1 18410583885051230818 23402539 116 18060413617087703869 23402655 69 18408881806897475765 23463225 33 18410011009433565862 23557571 272 17489875907800040392 23559900 14 18272082859482256104 26918003 58 17967816063400184011 3545911 37 18410856559639815574 42 15 18334014990799571619 474 4 17823142392100497532 4990 188 18202293481160699286 5104073 3 18338797930514744240 57096353 35 18338516468422935135 69090 78 18342454846523609287 7364860 26 18344145891117202246 9709674 26 18413113865612793127 9981440 41 17399796498208692032 > <PUBCHEM_SHAPE_MULTIPOLES> 300 10.29 1.38 0.69 0 0 0 -0.01 0 0 0 0 0 -0.43 > <PUBCHEM_SHAPE_SELFOVERLAP> 620.878 > <PUBCHEM_SHAPE_VOLUME> 171.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2019: 4,4'-Dibromobiphenyl