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Showing structure for T3D0442: 2,2',5,6'-Tetrachlorobiphenyl
38877 -OEChem-10171906463D 22 23 0 0 0 0 0 0 0999 V2000 -0.1073 0.0162 2.8012 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8060 2.7399 -0.1112 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8051 -2.7410 -0.0829 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7664 -0.0118 -2.2528 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5284 0.0007 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9075 -0.0006 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0858 0.0072 1.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3570 -0.0052 -1.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6022 1.2067 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6018 -1.2092 -0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7431 -0.0045 -0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4718 0.0079 1.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9827 1.2054 -0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9823 -1.2105 -0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3005 0.0019 0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6728 -0.0030 -0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9270 -0.0103 -2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9228 0.0132 2.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5368 2.1368 -0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5361 -2.1429 -0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3789 0.0024 0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7477 -0.0041 -0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 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 12 1 0 0 0 0 8 11 2 0 0 0 0 8 17 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 16 2 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 38877 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 0.18 11 0.18 12 -0.15 13 -0.15 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 -0.15 9 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 5 7 8 11 12 15 rings 6 6 9 10 13 14 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> 000097DD00000001 > <PUBCHEM_MMFF94_ENERGY> 45.2699 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 11582403 64 17176256863254494253 11725454 13 17462810449666383877 12138202 97 17458063789334044451 12236239 1 17703799101860213302 12423570 1 14818765098495203056 124424 183 17676481744485392536 12500047 106 16225766333015847522 12716301 132 16370720486923632569 13294875 104 17169520022245668905 13464514 151 17460581533628069941 13538477 17 17060343972405544131 13581323 91 15213308563753655281 14115302 16 17703780475093453215 14787075 74 16987417884688736202 14817 1 9027534576347287120 15219456 202 17894355483560752126 15309172 13 18336842969102977106 15375462 189 17489871527144453355 15852999 172 17095246882408199530 16945 1 18410573989509715486 18186145 218 18341899618678520406 18219364 16 18261962945600894830 19010151 120 18201710726675232486 19049666 15 17603868836523895961 200 152 18272649026096838343 20201158 50 18041288690048030106 20510252 161 16443356394202728301 20600515 1 15410614718667687675 20645477 70 18334573495235527734 21639500 275 18339363083908057684 22112679 90 16988295243153968985 23175994 123 18114196211111977812 232386 152 16487252192559924805 23402539 116 18202005404602989678 23493267 7 16950572081916436884 23526113 38 17748833985716322466 23557571 272 16805615749933154135 23559900 14 16805602526398859922 23598291 2 17988369174002123005 23728640 28 15236665038460818435 25 1 18113898221706218221 2748010 2 18050300455227436180 3060560 45 18265313136066597887 350125 39 17473277946935050540 474 4 17701247260533436976 528886 8 18411420626506286562 63268167 104 18343027713429857928 7364860 26 14691138461746361947 77492 1 17703517626915157630 81228 2 16894254799651650162 9981440 41 16768992323756838776 > <PUBCHEM_SHAPE_MULTIPOLES> 336.75 5.64 1.98 1.91 1.22 0 1.02 0.01 -2.69 -1.63 -0.23 1.84 -0.01 -0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 695.95 > <PUBCHEM_SHAPE_VOLUME> 187.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0442: 2,2',5,6'-Tetrachlorobiphenyl