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Showing structure for T3D1944: 3-Monobromobiphenyl
16449 -OEChem-10201908213D 22 23 0 0 0 0 0 0 0999 V2000 3.8210 2.0874 -0.0014 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3974 -0.2792 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0339 -0.0676 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2645 0.8133 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9097 -1.5765 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7247 0.0316 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7229 0.0369 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6442 0.6085 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2893 -1.7815 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1047 0.2355 -1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1029 0.2406 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1567 -0.6889 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7937 0.3399 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8651 1.8257 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2478 -2.4393 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2031 -0.0475 -2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 -0.0382 2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6884 -2.7917 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6427 0.3128 -2.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6396 0.3220 2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2291 -0.8660 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8682 0.4985 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 5 9 2 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 11 2 0 0 0 0 7 17 1 0 0 0 0 8 12 2 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 10 13 2 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 16449 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.11 10 -0.15 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 20 0.15 21 0.15 22 0.15 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 0.11 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 hydrophobe 6 2 4 5 8 9 12 rings 6 3 6 7 10 11 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <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> 0000404100000001 > <PUBCHEM_MMFF94_ENERGY> 39.1933 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18334858316138974092 10465860 71 15626229056180171352 10608611 8 18113613456716273045 10751810 167 16558754532967369437 10980938 120 18342175566143227080 11031198 65 18408608075767762388 11471102 20 18410011018440173380 12186901 62 15554459500108582881 12236239 1 17703789201981733967 12932764 1 17821447936980663187 13296908 3 17530970159140664635 13296909 8 13985203540671512318 13538477 17 17417801855600194095 13581323 91 15068621586855756105 14144814 61 17489585641067160755 14897335 6 18341609377963695670 15219456 202 18040154011027476813 15279307 12 17846775195990524743 15279308 16 17822284691130833581 15342168 16 18263934399988492356 15375358 24 17676761033102353077 15669948 3 16773789320799535045 15775835 57 18202002161385989180 16945 1 18410575042140940194 17844478 74 17894919490297797861 1813 80 17699301971171646102 18175812 5 17822013107389829086 18186145 218 18342181089613614164 19049666 15 17460587031064661839 19422 9 17775286049463786383 200 152 18343292648672089159 20201158 50 18040718013353614723 20279233 1 17676205766787291475 204376 136 18264771141823160920 20645464 45 17385721413473961425 20645476 183 17704067434590446197 20645477 70 18337664218083956367 20715346 28 17821732731929897367 21499 59 18341048635512811748 21524375 3 18267298927682015948 21639500 275 18340758329893605284 21730867 7 18333734606723526582 22096605 113 18336537291732255012 2255824 54 18271247123519117550 22854114 111 18410856564246142648 228727 97 17561369508107027024 23048698 100 18201720639312123417 23402655 69 18271803493302787205 23557571 272 17095530573656197503 23559900 14 16588302735907464466 25 1 18340490066610758984 2748010 2 18265065802370621286 3248919 1 17775001271599274207 474 4 18199744920181413336 57096353 35 17703498991205268845 6049 1 17822298924583621004 633830 44 18201736058292409844 77492 1 17703788098296503651 8030462 33 17632292384612185626 > <PUBCHEM_SHAPE_MULTIPOLES> 273.48 6.97 1.61 1.07 0.39 0.1 0 -2.65 0 -2.31 0 1.05 -0.1 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 578.223 > <PUBCHEM_SHAPE_VOLUME> 154.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1944: 3-Monobromobiphenyl