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Showing structure for T3D2020: 2,2',3,4',5,6'-Hexabromobiphenyl
154496 -OEChem-10171906203D 22 23 0 0 0 0 0 0 0999 V2000 0.4751 0.0890 2.8970 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.4760 0.0805 -2.8978 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.9165 -2.6229 0.0010 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.2201 3.0995 -0.0039 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.2920 -2.0821 0.0035 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.2939 -0.5366 0.0020 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.6537 0.0651 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7906 0.2506 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3440 -0.0228 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3447 -0.0258 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6476 -0.8500 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3154 1.5431 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7275 -0.2017 1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7282 -0.2045 -1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0293 -0.6581 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6971 1.7348 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4194 -0.2926 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5540 0.6343 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2702 -0.2713 2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2715 -0.2765 -2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1262 2.7336 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6273 0.8077 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 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 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 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 13 19 1 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> 154496 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.11 10 0.11 11 0.11 12 0.11 13 -0.15 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> 00025B8000000001 > <PUBCHEM_MMFF94_ENERGY> 52.9717 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.601 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 18268990882360731162 11582403 64 16619485894503443817 12236239 1 17676489427770389421 12403814 3 17917417736165132964 13140716 1 18339650048675899185 13583140 156 17914022375786828906 13965767 371 17031355159319387084 14115302 16 17677333960470738983 14178342 30 18201175269134669899 14787075 74 17968940923972985120 16752209 62 18261375781355510435 16945 1 18339644425803988097 18219364 16 16487248867943910476 200 152 16732980925048743415 20344682 1 17703786990110896476 20510252 161 18342459188281975496 20511035 2 17414426500736487895 20600515 1 18200609080148322121 22112679 90 18114477690214987309 23402539 116 18413384324008257087 23419403 2 15744081490167365971 23493267 7 17987797389485499298 23526113 38 17416683548942270986 23557571 272 18200879482609835389 23559900 14 18199752436711492590 23598291 2 17458350744741584407 2748010 2 18265884943023441069 474 4 17097222855554514684 568465 68 17131838689298844382 6442390 28 17552096004165074689 7364860 26 17981607375049688233 77492 1 17676209048031509701 81228 2 17913517686622009953 > <PUBCHEM_SHAPE_MULTIPOLES> 406.09 7.07 2.4 2.05 3.34 0.87 0 -3.22 0.01 -2.24 0 1.11 0.06 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 791.71 > <PUBCHEM_SHAPE_VOLUME> 248.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2020: 2,2',3,4',5,6'-Hexabromobiphenyl