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Showing structure for T3D2237: 2,3,4,8-Tetrachlorodibenzofuran
55112 -OEChem-10171906233D 21 23 0 0 0 0 0 0 0999 V2000 -2.6613 -2.6848 0.0011 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4791 2.7534 -0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6830 -0.1966 -0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0038 1.6249 0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2458 -1.7263 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1946 0.4918 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2199 0.3146 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7413 -0.7877 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4339 -1.0602 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0703 1.5932 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3403 1.1659 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1096 -1.0533 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6943 -1.6553 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4518 1.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9597 0.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6207 0.5964 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7920 -0.7897 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6719 2.6042 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2083 2.2444 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8192 -2.7316 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7918 -1.2192 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 9 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 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 16 2 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 55112 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.18 10 -0.15 11 -0.15 12 0.18 13 -0.15 14 0.18 15 0.18 16 0.18 17 -0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 3 -0.18 4 -0.18 5 -0.28 8 0.14 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 5 acceptor 5 5 6 7 8 9 rings 6 6 8 10 12 14 15 rings 6 7 9 11 13 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> 0000D74800000001 > <PUBCHEM_MMFF94_ENERGY> 34.1535 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.499 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17472421431419312074 10608611 8 18411697664792622136 10616163 171 18339927116130083518 10967382 1 18410856542475874566 11132069 177 18409727391289234560 11471102 20 18411416215659334518 12173636 292 18411134731945061535 12390115 104 18200612293132461201 13140716 1 17832149689822481547 13214271 11 18341048639459762455 13380535 76 18340767022960146991 14325111 11 18410575054835886048 14790565 3 17981613663172544809 15196674 1 18410575041761112580 15219456 202 18411983520466883884 15442244 35 18265893549689522410 15536298 74 18341614798270465054 16945 1 18410575050535624519 17492 89 18409729560486135250 18186145 218 18199474263957944828 200 152 18060415850375667575 20510252 161 18271528598453364057 20645477 56 18409730651391341481 20645477 70 17131845222566549062 21267235 1 18410301284914667762 21501502 16 18409725145301056426 21652331 79 18410012147637004353 221490 88 18410864261144470434 23366157 5 18113903707065640546 23402539 116 18338228396434739622 23402655 69 18343015558424620597 23463225 33 18335983090880384174 23557571 272 18272942617445569836 23558518 356 18259991495646460906 23559900 14 18199465464213728374 245318 6 16665725105129318116 2748010 2 18411703183661930918 3312278 4 18411983602023913250 335352 9 18050285869154658294 34934 24 18409161143107177243 350125 39 18338801224813272840 3545911 37 18410576206029455308 4214541 1 18410573955329539520 4340502 62 16660648428072624611 474 4 17604155929898410036 5104073 3 18336828589330983352 58051976 378 18411982502707464476 633830 44 18199466558638916749 69090 78 18412542094228659527 7364860 26 18341895135197309078 77779 3 18411139099868726860 8809292 202 18334579070282393427 9709674 26 18341898454547737062 > <PUBCHEM_SHAPE_MULTIPOLES> 351.46 8.64 2.6 0.62 3.52 0.05 0 2.58 0 -1.69 0 -0.01 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 753.532 > <PUBCHEM_SHAPE_VOLUME> 199.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2237: 2,3,4,8-Tetrachlorodibenzofuran