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Showing structure for T3D1965: 2,3',5-Tribromobiphenyl
181211 -OEChem-10171906223D 22 23 0 0 0 0 0 0 0999 V2000 -0.2436 -2.9663 0.2412 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.9681 2.4516 -0.0066 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.0817 0.7501 2.0652 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.6961 -0.1239 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7264 0.0380 -0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2746 -1.3716 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5022 1.0156 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5681 0.2755 0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2564 -0.0451 -1.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8794 0.9082 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6517 -1.4790 0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 0.4299 0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6280 0.1094 -1.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4542 -0.3391 0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 0.3468 -0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0576 1.9910 -0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1549 0.3399 1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6147 -0.2303 -2.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1187 -2.4419 0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0407 0.0444 -2.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5255 -0.4400 0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5361 0.4644 -0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 10 1 0 0 0 0 3 12 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 2 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 7 10 2 0 0 0 0 7 16 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 13 2 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 11 19 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 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> 181211 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.11 10 0.11 11 -0.15 12 0.11 13 -0.15 14 -0.15 15 -0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.11 20 0.15 21 0.15 22 0.15 3 -0.11 6 0.11 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 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> 0002C3DB00000002 > <PUBCHEM_MMFF94_ENERGY> 42.4873 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.373 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18131351924972767040 11582403 64 17342335719533866568 11725454 13 17558799897977839472 12119455 92 17060327548840942440 12236239 1 17458346372353963860 12403259 415 18131357409661626816 12500047 106 18412547617530202630 12788726 201 17535202351126757787 13538477 17 17751082620186940178 13571099 52 18131062719033441188 13581323 91 18334575793047967730 14178342 30 18334574629370287027 15219456 202 17704076217645617504 15375358 24 17917704703967217376 15669948 3 18117004483794179814 15775835 57 18114188509971845761 15852999 172 18272941509249120502 16752209 62 18335143132758821335 16945 1 18337397161438922207 17357990 137 17749403554298814396 1741750 31 18339365150267316521 18186145 218 17988374684265815473 18219364 16 16198736055280942906 19049666 15 17988376866193630270 19422 9 17313387858907200226 20279233 1 17917714612482753142 20510252 161 18341623654361277809 20645476 183 17314241131428205399 20645477 56 18131072657946557881 20645477 70 16559038155665202932 20715346 28 17846786247035783188 212916 134 18339068315917771953 21639500 275 15769771386034366200 22112679 90 17676763270896241884 23382010 3 14476658837149828165 23402539 116 18198325433616413031 23526113 38 17415858894031407142 23557571 272 18272379701598724605 23559900 14 18343028753265429798 23598291 2 17386010610807236198 2748010 2 18192166914465388351 276578 36 18263090920151008299 305870 269 18335703776272554731 43471831 8 18334012778981838835 45790113 50 15140965019414814292 495365 180 17774151293323751862 6049 1 17845392057570063648 633830 44 18059290968107373621 69090 78 17632297912704886679 7364860 26 18052258384499137839 7615 1 17604147141862319164 77492 1 17458347480518816846 81228 2 18053107512529345675 84936 182 17838898136086499201 88987 49 18337957895378824174 90316 7 17749379347837358077 > <PUBCHEM_SHAPE_MULTIPOLES> 326.52 7.31 2.3 1.46 0.49 1.29 0.1 -4.45 -1.9 -2.39 -0.41 2.18 -0.27 0.68 > <PUBCHEM_SHAPE_SELFOVERLAP> 662.304 > <PUBCHEM_SHAPE_VOLUME> 193.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1965: 2,3',5-Tribromobiphenyl