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Showing structure for T3D0445: 2,3,3',4'-Tetrachlorobiphenyl
38879 -OEChem-10171906463D 22 23 0 0 0 0 0 0 0999 V2000 1.2120 -2.2762 -0.1760 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5633 -0.1935 2.2823 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3578 -1.7457 0.1030 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9360 -0.2462 -0.6474 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4703 0.2628 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9619 0.4269 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2588 0.1272 0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0625 0.2403 -1.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8407 -0.6595 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4659 1.7260 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6394 -0.0309 0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4430 0.0821 -1.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -0.4479 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8393 1.9375 0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2315 -0.0534 -0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7134 0.8506 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7959 0.1446 1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4622 0.3442 -2.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8018 2.5875 0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8878 0.0665 -2.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2281 2.9485 0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7806 1.0347 0.2682 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 13 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 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 1 0 0 0 0 10 14 2 0 0 0 0 10 19 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 16 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 38879 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 5 4 3 1 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 -0.15 11 0.18 12 -0.15 13 0.18 14 -0.15 15 0.18 16 -0.15 17 0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.18 7 -0.15 8 -0.15 9 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 5 7 8 11 12 15 rings 6 6 9 10 13 14 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 000097DF00000002 > <PUBCHEM_MMFF94_ENERGY> 46.2815 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17822290150002520615 11471102 20 18410007745580252260 11615757 297 18343581849783184331 11796584 16 16588583098582689258 12236239 1 17632576062944048844 12390115 104 17619918696351762432 12596599 1 18060147543383980703 12670546 56 17846778498804232529 13296908 3 17676209090944214112 13538477 17 17274531143956985725 13583140 156 18271545134441275681 13760787 19 18060132185319057743 13862211 1 18339640019948757902 13965767 371 16555405274588750985 14251717 144 18412541011659524190 14386348 63 17748828518249354067 14739800 52 16056014975240547170 15219456 202 18040434416573258952 15309172 13 18337956791266293282 15375358 24 17748820830753740383 15653759 3 17240483615098601592 16945 1 18412551998037933862 1813 80 17986967262881401478 18175812 5 17749107824299209351 18186145 218 18271811250182346892 19049666 15 17751068129025058973 19422 9 17632580456658701974 200 152 18272081695682917933 20279233 1 17749388182732103073 204376 136 18265893756064256328 20600515 1 16370996447246731877 20645477 70 18336257981503717486 20871999 31 15357991083024263811 22112679 90 17346877840643897576 2255824 54 18343301500757915820 23048698 100 18131068255515421501 23402539 116 15123498199883191485 23526113 38 17824256012394991682 23557571 272 17168421563042844087 23559900 14 16660361463779685826 23598291 2 17846230924770433649 2748010 2 18265316328034614732 3268164 11 14692568798052944305 3286 77 18335136479616713494 474 4 17700400657870399648 573450 72 16917067746087799851 6049 1 17749111097112125492 633830 44 17988102069827995276 69090 78 18115017606459129883 77492 1 17632577171098436668 81228 2 16753232529395169186 8272917 22 18271248223003936423 > <PUBCHEM_SHAPE_MULTIPOLES> 336.75 8.43 1.7 1.4 2.11 0.26 0.4 1.35 0.68 -2.44 0.01 2.07 0.03 0.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 694.396 > <PUBCHEM_SHAPE_VOLUME> 186.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0445: 2,3,3',4'-Tetrachlorobiphenyl