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Showing structure for T3D0451: 2,3,4,6-Tetrachlorobiphenyl
63105 -OEChem-10171906463D 22 23 0 0 0 0 0 0 0999 V2000 0.1910 -2.5523 -0.0008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3239 2.8776 -0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3305 -2.2057 -0.0031 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5625 0.7354 0.0028 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0696 0.1627 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3699 0.0168 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9037 -0.9615 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6415 1.4403 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0651 -0.0521 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0624 -0.0553 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2903 -0.8100 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0281 1.5917 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8524 0.4665 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4529 -0.1929 -1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4502 -0.1962 1.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1454 -0.2650 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5407 0.0024 -2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5359 -0.0033 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4660 2.5879 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9943 -0.2464 -2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9894 -0.2525 2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2259 -0.3747 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 11 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 14 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 13 2 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 14 16 2 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 63105 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 -0.15 11 0.18 12 -0.15 13 0.18 14 -0.15 15 -0.15 16 -0.15 17 0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.18 7 0.18 8 0.18 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 5 7 8 11 12 13 rings 6 6 9 10 14 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> 0000F68100000001 > <PUBCHEM_MMFF94_ENERGY> 48.6505 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18411140242234978123 104564 63 18340493244375251372 10967382 1 18410856581478700870 11471102 20 18409445881931699519 12236239 1 17703793634820480625 13140716 1 18122621915029356624 13296908 3 18260829263266189219 13862211 1 18410851062825741506 14251717 144 18411696595266598727 14576447 43 18129084788010190271 14790565 3 18338531844902811232 14993402 34 18343581875584636820 15219456 202 18040714753636811295 15309172 13 18410015472010224339 15848702 151 17703519787610963518 16945 1 18410856594527211012 18186145 218 18343303686221036279 193761 8 17906452126022370596 19422 9 17846780689374787839 200 152 18272363188092685903 20201158 50 18186801378877508859 20279233 1 17749108902478568339 204376 136 18264771128853583672 20645477 70 18337663127241442919 21501502 16 18194403295140726512 21639500 275 18339634667733217765 23175994 123 18187650206102055725 2334 1 17762055845628146764 23402539 116 18272365395378997388 23419403 2 16095927053411721450 23493267 7 17385995165778006392 23557571 272 16950278503178574237 23558518 356 18043541503669481448 23559900 14 16950277361266042210 25 1 18334850623973879263 2748010 2 18194113028555728716 34934 24 18338229462071847554 474 4 17772456044178943472 63268167 104 18342453768185936169 77492 1 17703792535245549319 81228 2 18046067055734346993 8272917 22 18341901736604013711 > <PUBCHEM_SHAPE_MULTIPOLES> 336.75 7.05 2.38 0.98 0.15 0.19 0 -0.8 0 1.62 0 -0.98 -0.05 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 695.492 > <PUBCHEM_SHAPE_VOLUME> 186.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0451: 2,3,4,6-Tetrachlorobiphenyl