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Showing structure for T3D1998: 2,2',3,4,6-Pentabromobiphenyl
154409 -OEChem-10171907063D 22 23 0 0 0 0 0 0 0999 V2000 0.1939 2.7072 0.1235 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3616 -3.0203 0.1819 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.3020 -0.0413 -2.7058 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.5364 2.3162 0.0318 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.7929 -0.8410 0.0202 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.1469 -0.1606 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2952 -0.0085 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9863 0.9565 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7031 -1.4428 0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0677 0.0588 -0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9070 0.0709 1.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3712 0.7925 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0876 -1.6068 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9217 -0.4893 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4519 0.2056 -0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2911 0.2178 1.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0636 0.2852 0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3226 0.0204 2.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5148 -2.6077 0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0714 0.2603 -1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7675 0.2798 2.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1412 0.3996 0.4454 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 12 1 0 0 0 0 5 14 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 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 154409 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.11 10 0.11 11 -0.15 12 0.11 13 -0.15 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 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 14 rings 6 7 10 11 15 16 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> 00025B2900000001 > <PUBCHEM_MMFF94_ENERGY> 54.0233 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.525 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 18195530290100874728 10967382 1 18410576197534453344 11471102 20 18409448089924853616 12236239 1 17775564221868881699 12491281 212 17131844195430996297 12553582 1 18339920421056615258 13140716 1 18337952411154207714 13538477 17 17274810394261943255 14178342 30 17980190109172703968 14790565 3 18338814333649786544 14817 1 16035235995928725535 15219456 202 17967814963540604169 15309172 13 18408606958986789435 15342168 16 18263368160121764365 15653759 3 17095240319634562232 15848702 151 17702954612885672710 16945 1 18410573955640743506 1813 80 17986404282794936142 18175812 5 17748832920791396415 18186145 218 18412544318884322012 18219364 16 18188479293577204189 19049666 15 17387680622724447373 19422 9 17846497045349662151 200 152 18343295938490326865 20344682 1 17675926469612499991 20645476 183 17917146221248938325 21486144 27 18261954149792774236 21501502 16 18194119844526551914 21639500 275 18339913917684877312 22112679 90 17561072627066982916 23175994 123 18260554381106625476 23184049 59 18410015442177471016 2334 1 18122344846662685130 23402539 116 18272081665697443542 23493267 7 17023458642959659816 23557571 272 16660365835861084791 23558518 356 17540530653541953152 23559900 14 16226322608674733818 23598291 2 17989199365305271021 238 59 17828441922029059847 25 1 18410008849070238668 2748010 2 18195251237912707554 3286 77 18261959647498528129 350125 39 17544764881178740624 474 4 18200304563015187576 568465 68 18042141924061620483 633830 44 18129958809517520101 6992083 37 17704070698649819013 77492 1 17775564230411343489 81228 2 16101037385810611618 8272917 22 18269844108174594851 90525 40 17417528017138470503 > <PUBCHEM_SHAPE_MULTIPOLES> 379.56 6.99 2.59 1.52 2.67 0.22 1.01 -0.73 -0.71 1.75 -0.27 -1.64 -0.05 -0.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 748.724 > <PUBCHEM_SHAPE_VOLUME> 229.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1998: 2,2',3,4,6-Pentabromobiphenyl