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Showing structure for T3D0405: 2,2',3-Trichlorobiphenyl
38032 -OEChem-10171906453D 22 23 0 0 0 0 0 0 0999 V2000 0.7574 -2.2984 0.1656 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0679 0.5205 2.4948 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8924 -1.6450 0.1724 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4216 0.3722 -0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0121 0.1509 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3341 -0.6699 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 1.6801 -0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7751 0.1971 0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6256 -0.1134 -1.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7035 -0.4044 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 1.9455 -0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1515 -0.0212 0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0021 -0.3317 -1.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1611 0.9033 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7651 -0.2857 -0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1855 2.5069 -0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0480 -0.1539 -2.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6056 2.9637 -0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7612 0.0111 1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4799 -0.5377 -2.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2246 1.1290 -0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8368 -0.4557 -0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 8 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 16 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 38032 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 0.18 11 -0.15 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 6 0.18 7 -0.15 8 0.18 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 4 6 7 10 11 14 rings 6 5 8 9 12 13 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 0000949000000001 > <PUBCHEM_MMFF94_ENERGY> 45.1731 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18408323285118419158 11471102 20 18334852818406788108 11471102 22 18187655716676737888 11578080 2 17557103347368347145 11582403 64 16453136674506727077 12202030 40 17314537930816080011 12236239 1 17989771111272469509 13296908 3 17676206883330978326 13296909 8 17202760380630452176 13464514 151 17316741202073979509 13538477 17 17561083622425613453 13581323 91 16702303438152867460 13965767 371 16695867833355349617 14251717 144 18409443691567190742 15207287 21 17530679922393916147 15219456 202 17749106716229392917 15309172 13 18262243325376769222 15375462 189 17846779637350399891 15775835 57 18341615978859191428 15852999 172 16370719314360377923 16945 1 18408599262294378294 1813 80 18127427665648147022 18175812 5 17530966912082130951 18186145 218 18412546543461142740 18534176 82 16298398919726313930 19010151 120 18341887446947042042 19049666 15 17313657153351429897 19422 9 18060419140099148423 200 152 18343012285981054023 20201158 50 17894631422330087963 20279233 1 17458060495115006512 204376 136 18119528997342129540 20645477 70 18334003986851032814 21639500 275 18337666537476903412 22112679 90 17632863014051664769 228727 97 17703518799504741009 23236772 104 17918000494196162363 232386 152 17060327548461179791 23402539 116 15267050411977268349 23526113 38 17313386647932274794 23557571 272 15575862666210832196 23559900 14 16298384639688009578 23728640 28 15525162613260276331 2748010 2 18117288149430954094 3286 77 18187368739783526519 474 4 17842546633495319368 63268167 104 18412544344580441636 69090 78 17749948985592487499 77492 1 17917434245607747725 8272917 22 18340493257876929231 90316 7 16845577474237848801 > <PUBCHEM_SHAPE_MULTIPOLES> 314.3 6.09 1.77 1.5 0.16 0.25 -0.74 1.17 0.62 1.87 0.05 -1.39 -0.2 -0.58 > <PUBCHEM_SHAPE_SELFOVERLAP> 656.249 > <PUBCHEM_SHAPE_VOLUME> 172.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0405: 2,2',3-Trichlorobiphenyl