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Showing structure for T3D2076: 1,2,3,9-Tetrachlorodibenzo-p-dioxin
51377 -OEChem-10171907083D 22 24 0 0 0 0 0 0 0999 V2000 -1.6582 -2.8608 -0.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0741 -2.6584 0.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.4745 -1.3976 0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.5495 1.7929 0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6010 -1.0597 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4857 1.7917 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5891 -0.3774 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6455 1.0155 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7323 -0.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6760 1.1094 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7650 -1.1270 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8779 1.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9648 -0.9357 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8518 1.8589 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9988 -0.4758 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0552 0.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1422 -0.1871 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0857 1.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9100 2.7547 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8157 2.9447 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1134 -0.6757 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0044 1.7874 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 19 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 51377 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.18 10 0.08 11 0.18 12 -0.15 13 0.18 14 -0.15 15 0.18 16 0.18 17 -0.15 18 -0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.18 5 -0.17 6 -0.17 7 0.08 8 0.08 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 5 acceptor 1 6 acceptor 6 5 6 7 8 9 10 rings 6 7 8 11 12 15 16 rings 6 9 10 13 14 17 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> 0000C8B100000001 > <PUBCHEM_MMFF94_ENERGY> 51.2913 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.449 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18272642420890934695 10411042 1 16681473981567652355 10608611 8 18411134761994241760 10616163 171 18339645658496811294 10967382 1 18410855490430504582 1100329 8 16247718816929619099 11132069 177 18410851075135676096 11471102 20 18410852118886536556 12500047 106 18411976983563803473 13140716 1 18267868276503692904 13675066 3 18041007210982164913 14144814 61 18410573985204205306 14178342 30 18266163114753251738 14790565 3 18124321506487504177 14866123 147 16758324367669585802 15196674 1 18410855455849051237 15420108 30 15611044405505844144 15442244 35 18267304231702915010 15536298 74 18413107242777808616 16945 1 18338799047211651429 17492 89 18411418388776519607 17804303 29 18412830187433481748 17834074 16 18410576214360965962 18186145 218 17894628119505395071 19591789 44 18409448047017528107 200 152 18131910476937465517 20510252 161 18343868818498054529 20645477 70 18341611469143556590 21267235 1 18410301340743909398 21421861 104 17896027742600798738 21501502 16 18411698794147150100 221490 88 18409174290012691370 2334 1 18410855447274914918 23402539 116 18270955851911467247 23402655 69 18413387631228377684 23463225 33 18410293588517545420 23557571 272 18200604690849871532 23559900 14 18342172211995464354 2748010 2 18409449146106844533 2871803 45 18335978761274021846 335352 9 18266741268500621262 34934 24 18411412912950718658 3545911 37 18410857642019358748 4214541 1 18410856559829927493 474 4 17241895483093317044 495365 180 17488725835964832096 5104073 3 18410573976614291009 633830 44 17167869642565749985 69090 78 18410852149024933189 7364860 26 18341331102927706466 77779 3 18410576180059249865 7832392 63 18411134753578120652 8809292 202 18189899888380780602 9709674 26 18411423920662352190 > <PUBCHEM_SHAPE_MULTIPOLES> 366.17 8.51 2.79 0.62 1.17 1.26 0 -0.67 0 0.21 0 0.02 0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 781.486 > <PUBCHEM_SHAPE_VOLUME> 206.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2076: 1,2,3,9-Tetrachlorodibenzo-p-dioxin