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Showing structure for T3D2166: 1,2,3,7,9-Pentachlorodibenzofuran
55133 -OEChem-10171906233D 21 23 0 0 0 0 0 0 0999 V2000 -1.3737 2.6864 -0.0063 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 2.9181 0.0068 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2470 1.5692 -0.0012 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7102 -1.5570 0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3676 -0.7050 -0.0013 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3859 -1.9970 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4864 0.0894 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9352 0.1968 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7679 -1.2732 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4181 -1.1081 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5635 0.9949 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8641 1.2537 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0562 -1.8054 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7715 -1.4409 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8705 0.4893 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1098 -0.8868 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.9500 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6754 -0.3744 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2170 -2.8779 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0957 -2.4756 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9708 1.7511 0.0004 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 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 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 12 17 2 0 0 0 0 13 16 1 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 16 2 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 55133 > <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 -0.15 15 0.18 16 0.18 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> 0000D75D00000001 > <PUBCHEM_MMFF94_ENERGY> 53.5329 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.499 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18411129234339579371 10608611 8 18410571816303976817 10967382 1 18339078177204920164 11132069 177 18412260614529544912 11471102 20 18338231677847736910 11680986 33 18046912850747860403 12011746 2 18337669707046749517 12236239 1 17894632531296754950 12403259 226 18410568513368793549 12403260 363 18339073890975050495 13140716 1 18410862100401108193 13221675 6 18410855442958978551 13288520 33 18412265034140758134 13583140 156 16950846895515286409 138480 1 14952091620734362368 13862211 1 18410851083630911854 14790565 3 17907586826281208521 15196674 1 18410856581236198692 15442244 35 18265613174208589306 15536298 74 18342457096922903024 16945 1 18410575054640668259 17802600 8 18410289237436067198 17804303 29 18411140238267142956 19591789 44 18338799038975365611 200 152 18059852874404581031 20510252 161 18342739593890678017 21267235 1 18410301332117148963 21501502 16 18410295847385558461 221490 88 18264213680315704642 2297311 6 18342469123189995774 2334 1 18194683906486028293 23366157 5 17897722291909414212 23402539 116 18341887476621403774 23463225 33 18409449219131850956 23557571 272 18272940422453465951 23559900 14 18343298176632804192 238 59 16021097436000150293 2748010 2 18267020746396764061 3286 77 18335419114181931092 335352 9 18338797818930282397 34934 24 18337104549585463867 350125 39 18410296942734373529 3545911 37 18411700941989591653 4214541 1 18410856551371621347 474 4 17096657698014172940 5104073 3 18410855473076446128 59755656 215 18195530294411302894 7364860 26 18269273646107367880 7832392 63 18411978061690103124 8809292 202 18261396675648569778 9709674 26 18411987974401367047 9981440 41 17327455234460315128 > <PUBCHEM_SHAPE_MULTIPOLES> 373.91 8.52 2.75 0.62 1.64 1.53 0 -2.1 0 -0.79 0 -0.01 0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 796.274 > <PUBCHEM_SHAPE_VOLUME> 213.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2166: 1,2,3,7,9-Pentachlorodibenzofuran