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Showing structure for T3D0168: 2,3,4,7,8-Pentachlorodibenzofuran
42128 -OEChem-03232318063D 21 23 0 0 0 0 0 0 0999 V2000 -2.7933 -2.7789 -0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9407 2.5997 -0.0021 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9632 -0.4176 0.0014 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5567 2.0449 0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1466 -1.1239 -0.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0496 -1.6454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5246 0.5420 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8982 0.4508 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9926 -0.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1952 -0.9084 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4655 1.5882 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9648 1.3686 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3423 -1.1165 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4893 -1.4260 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8300 1.2690 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2581 -0.0605 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2774 0.8778 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5325 -0.4954 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1292 2.6215 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7639 2.4364 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6635 -2.4964 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 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 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 11 19 1 0 0 0 0 12 17 1 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 15 16 2 0 0 0 0 17 18 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 42128 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.18 10 0.14 11 -0.15 12 -0.15 13 0.18 14 -0.15 15 0.18 16 0.18 17 0.18 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> 0000A49000000001 > <PUBCHEM_MMFF94_ENERGY> 36.5785 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.499 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17113538676024107490 10608611 8 18411416211201116160 10616163 171 18412263947424809687 10967382 1 18410573976683043719 11132069 177 18409725196539899289 11405975 8 18409446969048938656 11471102 20 18411416232897128516 12107183 9 17903913362279549906 12173636 292 18411134753498980319 12390115 104 18200330831219987505 12403259 415 18409726244565193124 12500047 106 18338793421036602245 12507560 40 18412261744470089888 13140716 1 18409445856552201610 13675066 3 18131625691094831714 14790565 3 18053672373965260265 14866123 147 16760581678227147954 15042514 8 18337676442326044371 15196674 1 18410573972356551332 15442244 35 18337952273282620250 15536298 74 18413108377255862204 16945 1 18338797788870642727 17492 89 18410293657375068610 17804303 29 18411421678857741476 18186145 218 18040711463871197734 200 152 17988920059149705975 20510252 161 18342180015465491585 20645477 56 18335705979675121733 20645477 70 18343867697585495230 21065198 57 18410855447686358624 21267235 1 18410301297688741394 21501502 16 18409727374330969810 221490 88 18337960090323675978 23402539 116 18342449344981596847 23402655 69 18342453712203973804 23557571 272 18273221888877067860 23558518 356 18187933935936447402 23559900 14 18271524174932506342 245318 6 16521326260143746404 2748010 2 18411983576253986047 335352 9 18266740186527552276 34934 24 18337385037062704675 350125 39 18410578391809346673 3545911 37 18410576223204186140 4214541 1 18410856533928209440 474 4 17531815774209624764 5104073 3 18409730651359537968 559249 180 18264202517959680258 633830 44 18335135384679673318 69090 78 18412823582100815095 77779 3 18410576197455292940 8809292 202 18334860545148334307 9709674 26 18342181033352154798 9981440 41 17469043723409406736 > <PUBCHEM_SHAPE_MULTIPOLES> 373.91 9.81 2.61 0.62 3.5 0.1 0 1.28 0 -1.32 0 0 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 792.902 > <PUBCHEM_SHAPE_VOLUME> 215.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0168: 2,3,4,7,8-Pentachlorodibenzofuran