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Showing structure for T3D0502: 2,3,3',5',6-Pentachlorobiphenyl
63087 -OEChem-10171906503D 22 23 0 0 0 0 0 0 0999 V2000 -1.0298 2.4588 -0.0022 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3832 -2.9618 0.0024 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1926 1.9905 -0.0019 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5306 0.2837 -2.6987 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5303 0.2901 2.6983 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8361 -0.2562 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5998 -0.0770 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6940 0.8496 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3793 -1.5459 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2919 0.0101 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2920 0.0080 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0769 0.6678 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7623 -1.7276 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6762 0.1804 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6761 0.1825 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6111 -0.6208 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3682 0.2677 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7541 -0.0560 2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7543 -0.0601 -2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1957 -2.7246 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6864 -0.7816 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4478 0.4019 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 12 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 11 14 2 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 13 20 1 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 63087 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 -0.15 11 -0.15 12 0.18 13 -0.15 14 0.18 15 0.18 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 5 -0.18 8 0.18 9 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 6 8 9 12 13 16 rings 6 7 10 11 14 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 0000F66F00000001 > <PUBCHEM_MMFF94_ENERGY> 47.0147 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18410300181287537997 11132069 177 18341324531364097169 11582403 64 16695490812710186368 11640471 11 17458921434373688276 11725454 13 17200756035257201960 12236239 1 17676204688597421802 12553582 1 18048042062507927283 12788726 201 17607256638240431835 13083527 12 17048206759778345151 13140716 1 18410574033135161249 13538477 17 18113616811037907384 15219456 202 17417808473933638128 15342168 16 15214453185670965646 15375358 24 17846766421313965697 15375462 175 18410582789892670610 15669948 3 18261396714340224591 15775835 57 17603598434020516509 15842332 3 17531525485490426690 16752209 62 18408604798871557535 16945 1 18338517551203384835 17357990 137 17895198779099095174 18186145 218 17846226535498252603 18915476 22 16559030510807960308 19049666 15 17703236113452630914 19422 9 17530963613568489579 19765921 60 17026580367082627852 20510252 161 18343305898572377065 20600515 1 18341039787558967912 20645476 183 17749963265968557871 20645477 70 16200152071285384580 20871999 31 18267320866016274895 21486144 27 16988843925178313106 21756936 100 17024904621357403844 22112679 90 17968088750631272188 2255824 54 16443343178904623002 22943178 12 17561085842697086135 23175994 123 16557932038535812084 23366157 5 17825673248982814555 23402539 116 18342448240447105420 23493267 7 17968680274928423155 23526113 38 17273988943217561038 23557571 272 18202004386252894976 23559900 14 18272655615257081102 23598291 2 17530966895034156638 23598294 1 18261685864444390763 2748010 2 18059579134653382135 350125 39 17690287006389043529 45790113 50 15792013320600151661 474 4 16517106218350998004 495365 180 17345743097378189359 6049 1 17632027423826926096 633830 44 17775283820708289825 7364860 26 17911233923630098239 7615 1 17676477393250940172 77492 1 17676203597675761091 81228 2 18342748428838982809 88987 49 18411134783579607742 90316 7 18115570587456262953 > <PUBCHEM_SHAPE_MULTIPOLES> 359.2 7.08 2.22 1.87 0.76 0.77 0 -2.17 0 2.44 0 -3.87 -0.32 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 734.08 > <PUBCHEM_SHAPE_VOLUME> 202.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0502: 2,3,3',5',6-Pentachlorobiphenyl