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Showing structure for T3D2108: 1,2,3,7,8,9-Hexachlorodibenzo-p-dioxin
29575 -OEChem-09292103143D 22 24 0 0 0 0 0 0 0999 V2000 2.3298 -2.8291 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3297 -2.8292 -0.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0851 -1.2531 0.0011 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0849 -1.2532 0.0014 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0309 1.9378 0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0312 1.9378 -0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -1.1205 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 1.7333 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1616 -0.3907 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1616 -0.3906 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1616 1.0034 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1617 1.0034 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3668 -1.0921 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3668 -1.0921 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3668 1.7048 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3668 1.7048 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5734 -0.3916 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5734 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5734 1.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5734 1.0044 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3550 2.7922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3550 2.7923 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 29575 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.18 10 0.08 11 0.08 12 0.08 13 0.18 14 0.18 15 -0.15 16 -0.15 17 0.18 18 0.18 19 0.18 2 -0.18 20 0.18 21 0.15 22 0.15 3 -0.18 4 -0.18 5 -0.18 6 -0.18 7 -0.17 8 -0.17 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 7 acceptor 1 8 acceptor 6 10 12 14 16 18 20 rings 6 7 8 9 10 11 12 rings 6 9 11 13 15 17 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 0000738700000001 > <PUBCHEM_MMFF94_ENERGY> 56.8209 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.449 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18410571790423487681 10616163 171 18339081613120949174 10967382 1 18410855417210254278 1100329 8 16898492313027349408 11471102 20 18410853265832578700 12107183 9 17764029060566590681 12507560 40 18411419531105107077 12788726 201 17417540107324359297 13140716 1 18411130351531911730 138480 1 17690280408961002947 14790565 3 18410862061493454404 15196674 1 18410575088958215109 15442244 35 18195528090950615922 15536298 74 18413671309929239500 16945 1 18410575084663143876 17492 89 18411136896883657899 17804303 29 18412547599981061645 1813 80 17022903458180412316 18186145 218 17822005393638919942 200 152 18131067143050268065 20510252 161 18343867701938445849 20645477 70 18272091574118475918 21267235 1 18410864260516567043 21279426 13 18339643338997739156 21421861 104 17896592887092695154 21452121 103 18343010130414120768 221490 88 18337116764852365834 23366157 5 18113621141051023274 23402539 116 18343013372708045773 23402655 69 18341891891837494300 23557571 272 18272661180828016269 23558518 356 18115030838831648811 23559900 14 18270114600714513114 2871803 45 18335416889352123542 3004659 81 18334577915500114908 335352 9 18338797806266686238 34934 24 18410851062081657186 350125 39 18337675204742103004 3545911 37 18410575127618163084 4214541 1 18410856551308467233 474 4 17676773188128956012 5104073 3 18410293609702316880 559249 180 18336260146019645490 59755656 215 18340491050311556350 633830 44 17313107475174033392 69090 78 18410571760848963261 7364860 26 18341050714477527438 77779 3 18410576188469719460 8809292 202 18334297599410694058 9709674 26 18411705374079862831 > <PUBCHEM_SHAPE_MULTIPOLES> 411.07 10.75 2.87 0.62 0 1.04 0 -1.63 0 0 0 0 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 860.298 > <PUBCHEM_SHAPE_VOLUME> 237.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2108: 1,2,3,7,8,9-Hexachlorodibenzo-p-dioxin