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Showing structure for T3D0569: 2,2',3,4,4',5,5'-Heptachlorobiphenyl
37036 -OEChem-09292106423D 22 23 0 0 0 0 0 0 0999 V2000 -0.4359 -2.6114 -0.0291 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 0.0814 2.8131 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5838 -2.5086 -0.2347 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3103 2.9488 -0.1679 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0488 0.2813 -0.3075 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9077 0.1368 -2.5529 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4297 0.1204 0.3024 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5305 0.0985 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9173 0.1030 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2708 -1.0831 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1835 1.3311 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 0.0966 1.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6551 0.1154 -1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6618 -1.0318 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5746 1.3824 -0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3136 0.2009 -0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0492 0.1211 -1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9676 0.1025 1.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7054 0.1147 0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6084 2.2546 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1446 0.1205 -2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 0.0972 2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 12 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 18 2 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 37036 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 0.18 11 -0.15 12 0.18 13 -0.15 14 0.18 15 0.18 16 0.18 17 0.18 18 -0.15 19 0.18 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.18 5 -0.18 6 -0.18 7 -0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 8 10 11 14 15 16 rings 6 9 12 13 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 000090AC00000001 > <PUBCHEM_MMFF94_ENERGY> 54.0481 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17917416632331800305 10498660 4 18409163333651079853 11582403 64 16047238539614077337 11796584 16 18271244907585102614 12119455 92 14129052642939094272 12236239 1 17748541537208991840 12390115 104 18057053415402102145 12714826 92 18130519629024926151 12788726 201 17534362311479586706 12916748 109 18409735049216105133 13140716 1 18266740367454287745 13538477 17 18041552628810382267 13911987 19 16557909078005086040 13965767 371 17536874377653006804 14251757 17 17703513198941136034 14386348 63 17561366196797933430 15042514 8 18337111293222734387 15342168 16 15069205492128909486 16752209 62 18262785376499843795 16945 1 18410847755721749797 18186145 218 17917718954684302208 19049666 15 17703513190171820890 19422 9 17821444664342067274 19862831 5 17603581958531159022 200 152 16588014719336605949 20279233 1 17703793630346288974 20510252 161 18343300400935103897 20600515 1 18342453764039415441 20645477 70 16415484805320188732 20871999 31 18341629117280207532 21065201 7 18342176652806915278 23175994 123 16988848293281554712 23366157 5 17753894905075647499 23402539 116 18411129272904484710 23526113 38 17489586744826445634 23557571 272 18202562865145686032 23559900 14 18130230342341201662 23598291 2 17676205779688043886 2748010 2 18124019398724305797 2838139 119 16226590907087030589 298252 57 18260554406971219122 350125 39 17978511932406175957 474 4 16732989730090636732 6049 1 17775006820744395993 621550 5 17773333420192628339 77492 1 17676483947460736992 8272917 22 16298939849688175587 > <PUBCHEM_SHAPE_MULTIPOLES> 404.1 9.25 2.16 1.75 2.74 0.28 -0.45 -1.18 2.26 -3.59 0.21 2.39 -0.12 -0.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 813.273 > <PUBCHEM_SHAPE_VOLUME> 229.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0569: 2,2',3,4,4',5,5'-Heptachlorobiphenyl