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Showing structure for T3D2021: 2,3,4,4',5-Pentabromobiphenyl
154499 -OEChem-10171907083D 22 23 0 0 0 0 0 0 0999 V2000 -0.0453 2.7457 -0.0013 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.4032 2.6633 -0.0006 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.0837 -3.1252 -0.0021 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.9642 -0.2997 0.0028 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.8731 -0.1915 -0.0002 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.2528 -0.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1939 -0.1253 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9972 1.0777 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9133 -1.3367 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8910 -0.1353 -1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8915 -0.1350 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3913 1.0294 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3074 -1.3852 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0464 -0.2021 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2857 -0.1551 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2863 -0.1547 1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9834 -0.1648 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3353 -2.2598 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3627 -0.1280 -2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3634 -0.1275 2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8138 -0.1626 -2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8147 -0.1619 2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 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 12 2 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 11 16 2 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 154499 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.11 10 -0.15 11 -0.15 12 0.11 13 0.11 14 0.11 15 -0.15 16 -0.15 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 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> 00025B8300000001 > <PUBCHEM_MMFF94_ENERGY> 54.3762 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.525 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18269536301048805450 10411042 1 18122344846631569163 10493431 412 18125731097753342057 11315181 36 18113901576719170044 11680986 33 18195803205503014249 12236239 1 17748544831680990474 12390115 104 18128829542842088641 12500047 106 18340482266406616182 12553582 1 18335697303931108043 13140716 1 18266744778285500003 13214271 11 18273209785712137732 13288520 33 18410576184596894798 13538477 17 18186800309441415859 13862211 1 18410572925181233047 14115302 16 17895197748249149119 14386348 63 17846784013700450454 15042514 8 18337396053954928131 16752209 62 18335975394599637675 16945 1 18410575098228514759 17804303 29 18341050808919101481 18186145 218 12324229560146970238 19141452 34 17846218903774345759 200 152 16588019121656972326 20279233 1 17847066588120308158 20510252 161 18271808961012459009 20600515 1 18341625801481468212 20645477 56 18340488876609470897 20871999 31 18409164411249988621 21029758 27 18259708917306162677 21033648 29 17346304990764238872 21065201 7 18413387623071005146 21267235 1 18335427871578094802 2297311 6 18341622499231242436 23184049 29 18266175222329492197 2334 1 17906171008071205995 23366157 5 17754453774556871589 23402539 116 18341607105467093036 23557571 272 18272936003290872780 23559900 14 18199470979041154238 2748010 2 18051126192960584999 335352 9 18410572908021969591 34797466 226 18059306447981866068 474 4 17096381703421169268 5104073 3 18338237033840611450 573450 72 18261384534308728490 5902787 121 18265330779918797843 59755656 215 18339081493205016422 67856867 119 18116155657108255676 7364860 26 17982452903607041201 77492 1 17676206866425461186 81228 2 18270415892390674969 9709674 26 18272095946168667822 > <PUBCHEM_SHAPE_MULTIPOLES> 379.56 9.96 2.7 0.97 8.19 0.38 0 -1.75 0 -4.2 0 0.81 -0.04 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 746.296 > <PUBCHEM_SHAPE_VOLUME> 229.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2021: 2,3,4,4',5-Pentabromobiphenyl