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Showing structure for T3D2199: 1,3,4,7,9-Pentachlorodibenzofuran
51125 -OEChem-10171907123D 21 23 0 0 0 0 0 0 0999 V2000 -1.0149 3.1857 -0.0011 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9304 2.8939 0.0013 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9101 -2.7739 0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9838 -0.2772 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1134 -1.3367 0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 -1.7460 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5144 0.4600 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9043 0.3194 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0277 -0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 -1.0493 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4183 1.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0023 1.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3887 -1.1343 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4293 -1.6115 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7932 1.2668 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2672 -0.0470 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2970 0.6634 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -0.7178 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5691 -2.6868 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5080 2.0893 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1613 1.3268 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 13 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 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 13 16 2 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 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> 51125 > <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 0.18 14 -0.15 15 -0.15 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> 0000C7B500000001 > <PUBCHEM_MMFF94_ENERGY> 49.4142 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.499 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18338517550903022786 10493431 412 17838625456944711801 10608611 8 18410289224546150389 10967382 1 18410856598431775205 11132069 177 18339354266471821049 11471102 20 18410571807618875942 11680986 33 18266176326151957217 12251169 10 18411420596357281739 12403259 226 18411131437763427192 12553582 1 18337379470368500675 13140716 1 18411142480118752459 13288520 33 18411983524888672678 13583140 156 14261346916985580583 138480 1 14807976428400416992 13862211 1 18410569565714954319 14790565 3 17332255195510935352 15042514 8 18410577296888475075 15196674 1 18410574032401372647 15442244 35 18338234860740055194 15536298 74 18342175609124542032 16945 1 18338517439133029191 17492 89 18266177421031754434 17802600 8 18410571764737917548 17804303 29 18411421678857754476 18186145 218 17677039252425391815 193761 8 16105012815992034213 19591789 44 18338800146823876275 200 152 18060132128967504767 20510252 161 18198904708471345193 21267235 1 18410582764117715475 21501502 16 18338802324313779372 221490 88 18264495155445454538 2297311 6 18270128915961583454 2334 1 18194402418576748109 23366157 5 17969499488991416636 23402539 116 18271799099920248831 23463225 33 18410012169074813693 23557571 272 18129669574057021830 23559900 14 18340199782434467896 2748010 2 18339639069858275373 335352 9 18410855439006773119 34934 24 18338509841710552371 350125 39 18410296882541748720 5104073 3 18339924912874918114 69090 78 18413386532091276631 7364860 26 18341331201511734624 8809292 202 18334017211092331819 9709674 26 18264772240860262530 9981440 41 17543629086047283960 > <PUBCHEM_SHAPE_MULTIPOLES> 373.91 7.93 3.11 0.62 1.22 1.54 0 -3.46 0 -0.29 0 0 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 796.099 > <PUBCHEM_SHAPE_VOLUME> 214.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2199: 1,3,4,7,9-Pentachlorodibenzofuran