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Showing structure for T3D2185: 1,3,4,8,9-Pentachlorodibenzofuran
51195 -OEChem-10171907103D 21 23 0 0 0 0 0 0 0999 V2000 0.4744 3.1575 0.0015 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3393 2.3576 -0.0014 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3517 -2.3929 -0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9589 0.4266 -0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9415 0.6296 -0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3234 -1.8847 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4293 0.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9432 -0.0112 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1600 -0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9505 -1.4026 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1316 1.5936 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1777 0.6641 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5525 -0.8691 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1086 -2.1784 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5327 1.5656 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2284 0.3546 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3594 -0.0893 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3226 -1.4856 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0721 -3.2614 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0955 2.4988 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2444 -2.0643 0.0003 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 17 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 18 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 51195 > <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 0.18 18 -0.15 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> 0000C7FB00000001 > <PUBCHEM_MMFF94_ENERGY> 52.6344 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.499 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18338795731686874465 10616163 171 18339927116167000270 10967382 1 18410573972303524485 11132069 177 18411416232580708393 11471102 20 18410852144740522007 11578080 2 17097192954065708774 116883 192 18198348338545016806 12011746 2 18410009927386904029 12251169 10 18409448102429752459 13132413 78 18412263947661796828 13140716 1 17978795932143142569 13221675 6 18410293631256338667 13583140 156 14044887089428030662 138480 1 15096205717920154085 14178342 30 18124858308447282458 14790565 3 17979644437456801129 15042514 8 17400355655864044866 15196674 1 18410856606942582023 15442244 35 18338797797603041202 15536298 74 18342458119320434670 16945 1 18266458895939126758 17804303 29 18338802320029562996 1813 80 17313106307222348206 193761 8 16825588090756975175 19591789 44 18050007683927548238 200 152 17917426562243558119 20510252 161 18270680857418186857 20645477 70 18341611477765509975 21029758 11 18341889684430116753 21267235 1 18338526333963183723 21421861 104 17968930869638902418 21501502 16 18338516472907916399 221490 88 18192156111968433226 2334 1 18410856542496850156 23402539 116 18343576369420758733 23402655 69 18342452621756806973 23463225 33 18409729556190219422 23559900 14 18342173384658445952 238 59 16454564545232797285 2748010 2 18411699846466904772 335352 9 18410856568467348277 34934 24 18411695504619192590 350125 39 18409733997149921933 3545911 37 18410856568229730670 5104073 3 18338516455569760083 59755656 215 18410294675339541374 69090 78 18341890792768900127 7364860 26 18124596641775390024 7832392 63 18340484568466862806 8809292 202 18261394515337977195 9709674 26 18338520840732004990 9981440 41 17255960594264684896 > <PUBCHEM_SHAPE_MULTIPOLES> 373.91 7.86 2.95 0.62 0.09 0.81 0 -0.49 0 0.18 0 0 0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 796.679 > <PUBCHEM_SHAPE_VOLUME> 213.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2185: 1,3,4,8,9-Pentachlorodibenzofuran