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Showing structure for T3D2173: 1,2,4,6,7-Pentachlorodibenzofuran
55130 -OEChem-10171906223D 21 23 0 0 0 0 0 0 0999 V2000 -1.8256 2.8946 -0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1675 -3.3609 -0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3336 -2.2401 -0.0008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7009 1.3877 -0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1314 0.4638 -0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3477 -1.5241 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7865 0.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6094 0.7222 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8898 -0.9552 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2566 -0.5095 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9714 1.1913 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3942 1.8901 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0987 -1.6492 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 -0.6649 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2023 0.5213 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2620 -0.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7900 1.7654 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4004 0.5093 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9580 2.8829 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2304 -1.3728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3907 2.6727 0.0004 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 14 1 0 0 0 0 4 15 1 0 0 0 0 5 18 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 2 0 0 0 0 7 11 1 0 0 0 0 8 10 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 17 2 0 0 0 0 12 19 1 0 0 0 0 13 16 2 0 0 0 0 14 18 2 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 55130 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.18 10 0.14 11 0.18 12 -0.15 13 0.18 14 0.18 15 0.18 16 -0.15 17 -0.15 18 0.18 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> 0000D75A00000001 > <PUBCHEM_MMFF94_ENERGY> 36.8749 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.499 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17834114521502695179 10608611 8 18411979199735390144 10616163 171 18339644554727178462 10967382 1 18410856529585580997 11132069 177 18411979182555391152 11471102 20 18411133593625733956 11578080 2 17130409397445178179 12173636 292 18338514127998347381 12251169 10 18409166601846950216 12500047 106 18410851083741116483 12553582 1 17834955652266660255 13140716 1 18267306615125122793 13380535 76 18341613694263520423 138480 1 17185594616462274467 14178342 30 18265879406488655186 14790565 3 18267874869696132937 15042514 8 18337113466317605947 15196674 1 18410855434390045511 15420108 30 15539834539101129352 15442244 35 18338516314189259818 15536298 74 18342175532047245734 16945 1 18410575080399773127 17492 89 18410011061063851122 17804303 29 18412266163896530892 19591789 44 17977667511127517551 200 152 17846493755446937277 20510252 161 18271244902772969441 20645477 56 18408040697687448797 20645477 70 18342174410475537750 21267235 1 18337962301778230603 21421861 104 17823407202941405018 21501502 16 18338233868207120310 221490 88 18193563483058075106 2334 1 18122626321164479591 23402539 116 18343012303166431973 23463225 33 18409448076976505284 23557571 272 18200322133282854982 23559900 14 18342455933471893570 238 59 16526904713669425325 2748010 2 18196369449353167781 3312278 4 18340208586927507618 335352 9 18338516318157257791 34934 24 18410851062493282754 350125 39 18266181621736337433 3545911 37 18411139130033828660 4214541 1 18410855485919064578 5104073 3 18410292505900964115 54173680 148 18338237197038909283 69090 78 18411696565491685655 7364860 26 18341612590694405958 7832392 63 18411134770568085764 8809292 202 18262520419524034274 9709674 26 18413393150372278774 > <PUBCHEM_SHAPE_MULTIPOLES> 373.91 8.03 3.12 0.62 3.17 1.19 0 -1.22 0 -1.59 0 0 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 794.413 > <PUBCHEM_SHAPE_VOLUME> 215 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2173: 1,2,4,6,7-Pentachlorodibenzofuran