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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for T3D2081: 1,2,6,7-Tetrachlorodibenzo-p-dioxin
38524 -OEChem-10171907093D 22 24 0 0 0 0 0 0 0999 V2000 -3.0842 -2.4092 -0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0841 2.4094 -0.0009 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.3219 -0.1040 -0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3220 0.1039 0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3743 -1.3769 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3742 1.3770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3038 -0.3679 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3038 0.3680 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9382 -0.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9382 0.9773 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6507 -0.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6507 0.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9172 -1.9702 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9172 1.9702 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6314 0.2636 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6314 -0.2636 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2653 -1.6107 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2652 1.6107 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6395 -3.0205 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6393 3.0205 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0187 -2.3948 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0185 2.3947 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 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 10 2 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 38524 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.18 10 0.08 11 0.18 12 0.18 13 -0.15 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 10 11 14 15 18 rings 6 8 9 12 13 16 17 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> 0000967C00000001 > <PUBCHEM_MMFF94_ENERGY> 51.1718 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.449 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18410008814747741884 10616163 171 18412546539156132479 10967382 1 18410573980909270341 11132069 177 18410851062092206856 11471102 20 18410571760701361246 11578080 2 16952236621977060590 12251169 10 18410855442948292646 13140716 1 18338517567934562649 14790565 3 17616824670198599485 15196674 1 18338517421905674240 15442244 35 18194682566598578914 15536298 74 18342457015418562782 16945 1 18338516313804111878 17492 89 18410292518834305762 17802600 8 18409726248938995844 18522853 276 18412262817837218184 19050596 39 18410011060994233394 19591789 44 18124315162408389706 200 152 18131346397655487209 20510252 161 18200031720980562785 20645477 70 18342458127440819279 21267235 1 18410864252010892087 21501502 16 18410575093253013520 221490 88 18409737291563651554 2334 1 18410855507372802055 23402539 116 18409442622051853254 23402655 69 18340763732872728117 23463225 33 18409449150544288484 23557571 272 18131075900441183436 23559900 14 18340199790913990000 2748010 2 18410856568229724303 2871803 45 18334853896707401175 335352 9 18410855451538227631 34934 24 18409161091467401371 350125 39 18410014364061870092 3545911 37 18410856555350103534 4214541 1 18410855434490454177 474 4 17676496093971362636 5104073 3 18338799021436437441 58051976 100 18411419526794296367 58051976 378 18413670205790283358 69090 78 18412260615062450631 7364860 26 18413388739688558016 8809292 202 18334017215672103267 9709674 26 18340773654231636903 9981440 41 17469043714830015184 > <PUBCHEM_SHAPE_MULTIPOLES> 366.17 9.44 2.4 0.62 0 0 0 0 0 0 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 781.529 > <PUBCHEM_SHAPE_VOLUME> 205.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2081: 1,2,6,7-Tetrachlorodibenzo-p-dioxin