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Showing structure for T3D2241: 2,3,6-Trichlordibenzofuran
42130 -OEChem-10171907123D 21 23 0 0 0 0 0 0 0999 V2000 3.6793 -2.2285 -0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2169 1.7335 -0.0012 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.4607 -1.4805 0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6630 -1.4477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4073 0.5444 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9972 0.7889 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5555 -0.8392 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 -0.4631 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5670 1.3412 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8193 1.9309 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.4936 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9835 -0.6632 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8190 0.7114 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9239 -0.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2103 1.7610 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7798 0.4858 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4828 2.4246 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3921 2.9292 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8436 -2.5766 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8549 2.6364 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8644 0.3982 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 10 15 2 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 42130 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.18 10 -0.15 11 -0.15 12 0.18 13 0.18 14 0.18 15 -0.15 16 -0.15 17 0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 3 -0.18 4 -0.28 7 0.14 8 0.14 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 4 acceptor 5 4 5 6 7 8 rings 6 5 7 9 11 13 14 rings 6 6 8 10 12 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 0000A49200000001 > <PUBCHEM_MMFF94_ENERGY> 31.4555 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.499 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18271516520810142063 10608611 8 18410571811977549385 10616163 171 18268995456337813031 10967382 1 18338797930757459846 11132069 177 18410849941137618480 11471102 20 18338794524679725628 116883 192 17983865484438882628 12032990 46 18411422774027111054 12403259 226 18409442570575640053 12932764 1 17489300948975270563 13140716 1 18411417267625628944 13296908 3 18409730659796380403 13380535 76 18336545044475453802 13571099 22 18343021051935484396 14144814 61 18410855473160808840 14325111 11 18410575101890674209 14576447 43 17841138163447723303 14866123 147 16974779745778245002 15042514 8 17472413250033633706 15196674 1 18410575080405080357 15219456 202 18411982463867999277 15375462 6 18337674221109806566 15442244 35 18339361855731709016 15536298 74 18413670214533101042 16945 1 18266740186279586534 17492 89 18411699889528282831 17804303 29 18337958891616194374 18186145 218 17894908503565752247 19422 9 18412266129394166379 200 152 18131343133928670463 20510252 161 18343305894356602537 20559304 39 18411417341199202920 20645477 70 18412543201987584166 21267235 1 18410864286360171894 21501502 16 18411700993165150389 21501925 9 18410846677305280466 221490 88 18408892840600043186 22959321 4 18410292518875639771 2334 1 18339080492202705796 23402539 116 18343012302860450789 23402655 69 18341891891916635141 23463225 33 18410292493343024470 23559900 14 18342172220558960290 2748010 2 18410293635519553660 2871803 45 18261667160326261111 335352 9 18266741264226687997 4214541 1 18410856542860976933 474 4 17242175875611766036 5104073 3 18411136922304367553 633830 44 17385448699935193937 69090 78 18342454897920882983 7364860 26 18341612642323482962 77779 3 18410576188754595049 8809292 202 18261961755979590379 9709674 26 18409453617226334995 > <PUBCHEM_SHAPE_MULTIPOLES> 329.01 8.07 2.3 0.62 2.67 0.09 0 0.66 0 -0.44 0 0.02 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 714.118 > <PUBCHEM_SHAPE_VOLUME> 184.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2241: 2,3,6-Trichlordibenzofuran