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Showing structure for T3D2155: 2,3,4,7,8,9-Hexachlorodibenzofuran
42140 -OEChem-03232317533D 21 23 0 0 0 0 0 0 0999 V2000 -1.5927 2.8199 0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9857 -2.8266 -0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9337 2.5902 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.5856 1.6785 -0.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0658 -0.3871 -0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0067 -1.4804 0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1023 -1.7996 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5950 0.4075 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8234 0.2636 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1112 -0.8845 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0698 -1.1058 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4963 1.4880 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9234 1.1411 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4728 -1.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3440 -1.6710 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8717 1.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2170 0.6020 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3490 -0.0931 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4209 -0.7798 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1465 2.5148 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4777 -2.7471 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 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 19 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 42140 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.18 10 0.14 11 0.14 12 -0.15 13 0.18 14 0.18 15 -0.15 16 0.18 17 0.18 18 0.18 19 0.18 2 -0.18 20 0.15 21 0.15 3 -0.18 4 -0.18 5 -0.18 6 -0.18 7 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 7 acceptor 5 7 8 9 10 11 rings 6 8 10 12 14 16 18 rings 6 9 11 13 15 17 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 0000A49C00000001 > <PUBCHEM_MMFF94_ENERGY> 41.9008 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.499 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17113819592728916211 10498660 4 18409449197852706645 10608611 8 18410571786186510196 10616163 171 18412827988357615183 10967382 1 18338799034326632614 1100329 8 17547292207666031632 11471102 20 18338795727492023590 11578080 2 17024574600323161638 12107183 9 17835806300645816787 12403259 226 18338230475352040844 13140716 1 18338243661370793963 14223421 5 18409728439340525436 14790565 3 17977392951059638404 15196674 1 18410574011027061765 15375462 6 18410575123323059366 15442244 35 18194682570946300210 15536298 74 18341613745855829892 16945 1 18338517443412250182 17492 89 18410855426033096515 17802600 8 18411696599629988368 17804303 29 18411984654512453252 18186145 218 18340489971541015565 19591789 44 18267867378903188890 200 152 18131348622285061707 20510252 161 18341614832445853729 20645477 70 18272375282420229718 21267235 1 18410582807051609647 21421861 104 17751351777746079402 21501502 16 18412263913233148723 221490 88 18409455764741456186 2334 1 18410856602652766049 23366157 5 18113901542222476474 23402539 116 18341325639359937213 23463225 33 18409730642563640302 23557571 272 18271815635080121191 23558518 356 18263653861588542985 23559900 14 18341609253262269378 238 59 16165494111911257933 2748010 2 18410014372487865239 335352 9 18194401087411206367 34934 24 18411975832829137694 350125 39 18410013217426914836 3545911 37 18410575050372094237 4214541 1 18410575067699636961 4409770 3 16816569926951738444 474 4 17604434140599787932 5104073 3 18409730672749880985 58051976 378 18341892948573288636 7364860 26 18412826876535877430 77779 3 18410857659462692683 9709674 26 18410297999201616642 9981440 41 18192146225549771936 > <PUBCHEM_SHAPE_MULTIPOLES> 396.36 9.46 2.96 0.62 1.25 0.52 0 0 0 -0.74 0 0 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 833.715 > <PUBCHEM_SHAPE_VOLUME> 230.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2155: 2,3,4,7,8,9-Hexachlorodibenzofuran