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Showing structure for T3D2184: 2,3,4,8,9-Pentachlorodibenzofuran
50544 -OEChem-10171906143D 21 23 0 0 0 0 0 0 0999 V2000 2.0932 2.5822 -0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9341 -2.6793 0.0015 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4447 2.7962 -0.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8123 -0.0807 -0.0014 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0020 1.1416 0.0014 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0223 -1.8864 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2919 0.3531 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1104 0.0961 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9100 -0.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 -1.2886 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1038 1.5023 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2772 0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2912 -1.0812 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4710 -1.9540 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4964 1.3450 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0772 0.0747 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5233 0.2416 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6159 -1.1519 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6720 2.4974 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5347 -3.0357 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5884 -1.6404 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 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 17 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 17 2 0 0 0 0 13 16 1 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 18 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 50544 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.18 10 0.14 11 -0.15 12 0.18 13 0.18 14 -0.15 15 0.18 16 0.18 17 0.18 18 -0.15 19 0.15 2 -0.18 20 0.15 21 0.15 3 -0.18 4 -0.18 5 -0.18 6 -0.28 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 6 acceptor 5 6 7 8 9 10 rings 6 7 9 11 13 15 16 rings 6 8 10 12 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> 0000C57000000001 > <PUBCHEM_MMFF94_ENERGY> 39.0443 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.499 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17329711432426213730 10608611 8 18410853243972763184 10616163 171 18340207495985046735 10967382 1 18410573963708302150 11132069 177 18410289237420217091 11471102 20 18410571782049616654 12251169 10 18409449184772067041 12390115 104 18128553586740149649 12403259 226 18198057191006634336 13140716 1 18048883188464462243 14178342 30 18337375102782029610 14223421 5 18338799025773640803 14790565 3 17908430147462813281 15196674 1 18338798909894088708 15442244 35 18266176136962425482 15536298 74 18342176640037986414 16945 1 18410855447306745319 17492 89 18410573998169280698 17802600 8 18410007736753116125 18186145 218 18201728301449500320 200 152 18059851796615638199 20510252 161 18271527490415014257 20645477 70 17131561535629076350 21267235 1 18410864222009586914 21501502 16 18409445864920804186 221490 88 18337679710389636914 23227448 37 18411980269461542717 2334 1 18267022941077436623 23402539 116 18338791333498023278 23402655 69 18342452599933966757 23463225 33 18408603634850634414 23557571 272 18201728335825089196 23558518 356 18260551164054509265 23559900 14 18341045298286280008 238 59 16961219537603066645 2748010 2 18411136952300598502 335352 9 18050568443495173758 34934 24 18409442600898789427 350125 39 18410578426174515705 3545911 37 18411138051854424212 4214541 1 18410573946507372928 474 4 17676494985917259980 5104073 3 18337391530652174648 58051976 378 18412825815051013278 69090 78 18412542089997021743 7364860 26 18413670231834484400 7832392 63 18339078186021474244 8809292 202 18334298690585607835 9709674 26 18341335513347787095 9981440 41 17686056506657931448 > <PUBCHEM_SHAPE_MULTIPOLES> 373.91 8.46 2.9 0.62 1.34 0.41 0 1.57 0 -1.21 0 -0.01 0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 794.329 > <PUBCHEM_SHAPE_VOLUME> 215 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2184: 2,3,4,8,9-Pentachlorodibenzofuran