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Showing structure for T3D1989: 2,2',3,4',5',6-Hexabromobiphenyl
155277 -OEChem-10171906203D 22 23 0 0 0 0 0 0 0999 V2000 0.1151 -0.6064 2.8840 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0583 2.5877 0.3760 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.4288 -3.0675 -0.5477 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.5808 0.6919 -2.5686 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.4240 2.1477 -0.0291 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.1176 0.3701 0.5158 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.4749 -0.1025 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9597 -0.2454 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0941 -0.2320 1.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2385 0.1724 -1.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8057 0.8618 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5018 -1.5045 -0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6215 0.3178 -0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4771 -0.0865 1.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1831 0.7105 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8792 -1.6556 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2409 0.1884 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7197 -0.5481 -0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7540 0.2732 -2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9587 -0.1878 2.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3175 -2.6277 -0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7900 -0.6894 -0.5580 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 12 1 0 0 0 0 4 13 1 0 0 0 0 5 15 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 14 2 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 155277 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.11 10 -0.15 11 0.11 12 0.11 13 0.11 14 -0.15 15 0.11 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 6 -0.11 9 0.11 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 hydrophobe 1 6 hydrophobe 6 7 9 10 13 14 17 rings 6 8 11 12 15 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 00025E8D00000001 > <PUBCHEM_MMFF94_ENERGY> 53.5784 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.601 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18342174423761482909 11640471 11 17967817093923757685 12236239 1 17967807258379616759 12500047 106 18272642472251323990 12788726 201 17681288959256306866 13140716 1 18124593348221224339 13965767 371 17684369455824714932 14787075 74 17386863879291230843 14817 1 10409177589381421755 15342168 16 16081670965913382924 16752209 62 18339350959616333823 16945 1 18411423937730873343 17357779 13 16056884619606957712 18186145 218 17703801300973217615 19422 9 17967248727963711579 19765921 60 17749116590528342673 200 152 16950552303196256959 20510252 161 18201719548432823353 20600515 1 18272646865744794592 20645476 183 18259984898618885711 20645477 70 15841557340512870844 21756936 100 17387438889418036172 22149856 69 17476915754920246917 23175994 123 16486977340238064760 23366157 5 17972883558011703759 23402539 116 18272358780897298572 23419403 2 16771256178884626410 23493267 7 18260834769915442419 23526113 38 16917065512641496058 23557571 272 18131070484703876336 23559900 14 18060143103131101430 23598288 3 18115881860884333738 23598291 2 17822007639938633631 23598294 1 18338219536238851059 2748010 2 18126831914918663721 298252 57 18408326570636713811 34934 24 18188199902071270553 350125 39 17621324537630745329 474 4 17312824874794552304 633830 44 17458636583273179247 7364860 26 17912641298545261239 77492 1 17967525787729599871 8272917 22 16733532811546419827 > <PUBCHEM_SHAPE_MULTIPOLES> 406.09 7.88 2.42 2.01 2.66 0.68 -0.65 -3.55 1.64 -2.52 0.41 1.99 0.16 -0.85 > <PUBCHEM_SHAPE_SELFOVERLAP> 790.264 > <PUBCHEM_SHAPE_VOLUME> 249.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1989: 2,2',3,4',5',6-Hexabromobiphenyl