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Showing structure for T3D2244: 2,3,7-Trichlorodibenzofuran
42841 -OEChem-10171906163D 21 23 0 0 0 0 0 0 0999 V2000 -4.1770 1.9455 0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6995 -1.2351 0.0024 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3763 -0.3071 0.0015 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4072 -1.6489 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4854 0.4289 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9351 0.5501 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7536 -0.9364 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4307 -0.7500 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5712 1.3239 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8537 1.6160 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -1.4811 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7873 -1.0696 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8732 0.8056 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0992 -0.5728 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2246 1.3256 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 0.0055 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3929 2.3958 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5151 2.6478 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1883 -2.5548 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.1011 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9316 2.1525 0.0009 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 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 12 20 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 42841 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 0.18 14 0.18 15 -0.15 16 0.18 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> 0000A75900000001 > <PUBCHEM_MMFF94_ENERGY> 31.2901 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.499 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18411691076112297587 10608611 8 18411416232602151601 10967382 1 18410575131923582406 11132069 177 18411416189683912832 11471102 20 18410571833610323222 12032990 46 18410578413283916778 12236239 1 18040154003292071578 12403259 226 18340198682670087193 12403259 415 18273209828767468200 12507560 40 18271520991997749824 13214271 11 18412823569263171853 13288520 33 18412547613003068206 13380535 76 18411138021795226703 13675066 3 18202560700750622546 13690532 89 18409729573549391194 13862211 1 18410851087957488686 14144814 61 18409728456472746528 14325111 11 18410575097585137921 15042514 8 18194686097352580515 15196674 1 18410573993979022400 15219456 202 18271812285000511439 15442244 35 18266457599022527338 15536298 74 18342457084270103224 16945 1 18266459806445657345 17802600 8 18411133662355766576 17804303 29 18411420618074789300 18186145 218 18335699412269089140 18522853 276 18341894108393826008 200 152 18060416923748135399 20510252 161 18343867719044377577 20645477 70 18058449811610502502 21267235 1 18410301332037917251 21501502 16 18409446985754086245 221490 88 18264776630490542106 23402539 116 18343576335050620221 23402655 69 18342453707988095301 23463225 33 18408040710698723844 23557571 272 18201727257650959415 23559900 14 18270961224831430998 2748010 2 18411139164208762453 335352 9 18266741277095765620 350125 39 18410577318215332649 3545911 37 18411983520846958281 4214541 1 18410856551218900385 474 4 17096656602723841292 4990 188 18202572761018751038 5104073 3 18410291410758215120 69090 78 18272086140657935031 7364860 26 18196653995279546006 77779 3 18410294713498270572 8809292 202 18188494695330142226 9709674 26 18411987965748083463 9981440 41 17180812273521204184 > <PUBCHEM_SHAPE_MULTIPOLES> 329.01 9.26 1.88 0.62 2.28 0.31 0 0.07 0.01 -1.21 0 -0.01 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 713.621 > <PUBCHEM_SHAPE_VOLUME> 184.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2244: 2,3,7-Trichlorodibenzofuran