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Showing structure for T3D2160: 1,2,3,6,9-Pentachlorodibenzofuran
55132 -OEChem-10171907113D 21 23 0 0 0 0 0 0 0999 V2000 -1.5104 2.6920 -0.0044 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3664 3.1863 0.0039 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6791 -2.6117 -0.0009 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2705 1.3174 0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.4476 -1.8376 -0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -1.8126 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3907 0.1860 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0152 0.4219 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5474 -1.1966 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6146 -0.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5456 0.9899 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8443 1.5589 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7820 -1.8436 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9927 -1.0422 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8013 0.3677 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9147 -1.0244 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2343 1.3806 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7960 0.1019 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8447 -2.9263 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9092 2.2349 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8799 0.0072 -0.0008 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 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 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 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 55132 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.18 10 0.14 11 0.18 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 -0.18 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> 0000D75C00000001 > <PUBCHEM_MMFF94_ENERGY> 53.6658 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.499 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18410575054725583970 10608611 8 18410290354217468781 10967382 1 18266459999787822400 1100329 8 15961459843688752418 11132069 177 18411414003492811761 11471102 20 18410570656615139413 11578080 2 17345169251282688529 116883 192 18054233129115565806 12403259 226 18409443678777234333 13140716 1 18267862779367631680 138480 1 18338517550887315460 14790565 3 18048887587060632260 14866123 147 17332812643299442650 15042514 8 17905326230516250338 15196674 1 18410573989488642439 15375462 6 18337674238236934630 15442244 35 18338798897230668042 15536298 74 18341894099635125162 16945 1 18338516473092474182 17492 89 18411136939548500739 17804303 29 18338522945323554182 18186145 218 18272379667238693765 19591789 44 16467281410556011094 200 152 18131343133828599567 20510252 161 18341896298769033985 20559304 39 18337672022492849704 21267235 1 18338526333979066462 21501502 16 18411421712911440227 221490 88 18408891749593914986 2334 1 18194683906528213313 23366157 5 18113337544196717236 23402539 116 18341604910696574174 23463225 33 18410293635493108356 23559900 14 18341326700359446314 238 59 16454285264826203757 2748010 2 17545044161690439184 335352 9 18266741273064574919 34934 24 18411694388075193810 350125 39 18265901258792010112 5104073 3 18411418401613189643 54173680 148 18122626046513348034 7364860 26 18268430312077687136 7832392 63 18412261748617188748 8809292 202 18334299721235139123 9709674 26 18409452522083611995 9981440 41 17832700554081401856 > <PUBCHEM_SHAPE_MULTIPOLES> 373.91 7.46 3.25 0.62 2.4 1.11 0 -2.43 0 -0.67 0 0.01 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 796.709 > <PUBCHEM_SHAPE_VOLUME> 213.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2160: 1,2,3,6,9-Pentachlorodibenzofuran