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Showing structure for T3D0402: 3,4'-Dichlorobiphenyl
18101 -OEChem-10171906443D 22 23 0 0 0 0 0 0 0999 V2000 -4.0461 -2.0324 -0.3575 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1120 -0.3811 -0.0535 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 0.1206 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8077 0.2812 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 1.1689 -0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2044 -1.0827 0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6365 -0.8245 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3651 1.5422 0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8278 1.0139 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5904 -1.2375 0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0224 -0.6691 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7509 1.6977 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4021 -0.1893 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5796 0.5919 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0386 2.1125 -0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6154 -1.9152 0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2336 -1.8146 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7606 2.4262 0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4481 1.8366 -0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 -2.1782 0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1855 2.6782 0.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6579 0.7278 0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 10 2 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 12 2 0 0 0 0 8 18 1 0 0 0 0 9 13 2 0 0 0 0 9 19 1 0 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 14 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 18101 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <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 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 3 5 6 9 10 13 rings 6 4 7 8 11 12 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 000046B500000001 > <PUBCHEM_MMFF94_ENERGY> 41.6452 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 18412827992800632831 11046707 91 18271805752513503103 11132069 177 18410853231140537472 11401426 45 18334855005088466904 11769659 78 18408598171536267275 11806522 49 18335982051577536742 12251169 10 18410015394785260953 12932764 1 17531524278583270525 13288520 33 18342741810310145310 13760787 19 18335984181654494771 13760787 5 17167867439848537158 14144814 61 18409167675425146608 14325111 11 18409450284336650212 14576447 43 18335415807231614870 14965852 173 18410855438885453457 15196674 1 18410575114907412436 15442244 35 18120936105536290210 15536298 74 18413107290603028896 16945 1 18263087763186632337 17834072 33 18408889559788146796 17862501 102 18335133198631087842 18186145 218 17385721417457588371 18522853 276 18411699876764024744 19026448 4 17561362860056659232 19050596 39 18409732863125133449 19422 9 18410296921127324055 200 152 18408880763331140511 20279233 1 16200432450897702525 20281475 54 18261949661689327298 20300324 65 18412546526223225059 20871998 184 18060137648317063031 21267235 1 18409739473143332679 21501502 16 18408888425362846961 221490 88 18190749815264050578 23402539 116 18411131441873440614 23402655 69 18188206503034941669 23463225 33 18336547127180956558 23557571 272 17989210321698270953 23559900 14 18341885320643123952 2748010 2 17255969394836478185 2871803 45 18262510507087784983 3286 77 18337668715368226916 3312278 4 18412263917670540971 3545911 37 18411700941688982765 4214541 1 18411700958858321940 465052 167 17984707981267134087 4990 188 18272662212416629070 5104073 3 18411699902422936136 57096353 35 18263368138667435997 573450 72 18335974273333683386 58051976 100 18410292501906598605 77779 3 18413109442212488334 9709674 26 18410581686197280550 9981440 41 17469888148360689672 > <PUBCHEM_SHAPE_MULTIPOLES> 291.85 8.47 1.79 0.7 3.76 0.07 0 2.29 0.46 -1.53 0 0.04 0.01 -0.65 > <PUBCHEM_SHAPE_SELFOVERLAP> 615.767 > <PUBCHEM_SHAPE_VOLUME> 157.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0402: 3,4'-Dichlorobiphenyl