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Showing structure for T3D1948: Octabromobiphenyl
3032840 -OEChem-10171908143D 22 23 0 0 0 0 0 0 0999 V2000 -0.2448 -2.8520 -0.2237 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.2493 2.8546 -0.2180 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.9422 -0.0035 2.5572 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.5867 2.8794 0.0122 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.5818 -2.8816 0.0086 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.2512 -0.0028 0.1265 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.2924 -0.0034 2.1723 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.5490 0.0012 -0.9881 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.5409 0.0011 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9075 0.0012 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2419 -1.2073 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2437 1.2086 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7430 -0.0009 0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4572 0.0034 -1.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6353 1.2076 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6335 -1.2085 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3303 -0.0010 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1282 -0.0008 0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8421 0.0035 -1.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6776 0.0014 -0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8238 0.0050 -2.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2476 0.0052 -2.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3032840 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.11 11 0.11 12 0.11 13 0.11 14 -0.15 15 0.11 16 0.11 17 0.11 18 0.11 19 -0.15 2 -0.11 20 0.11 21 0.15 22 0.15 3 -0.11 4 -0.11 5 -0.11 6 -0.11 7 -0.11 8 -0.11 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 hydrophobe 1 6 hydrophobe 1 7 hydrophobe 1 8 hydrophobe 6 10 13 14 18 19 20 rings 6 9 11 12 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 002E470800000001 > <PUBCHEM_MMFF94_ENERGY> 71.4555 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.756 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 17967248689345610961 10319926 262 18270381829669500810 10366900 7 17989200439368698543 10411042 1 18122913298501387383 10498660 4 18339081463066320621 11725454 13 17200193055386773904 12011746 2 18341891879595949781 12236239 1 17676207970100142140 12390115 104 18128829542905431057 12403259 415 17918272030539701536 12553582 1 18408602595943458307 12788726 201 18115593793064323883 13140716 1 18266744769800871961 13538477 17 18113615720332673867 13583140 156 17988061332653945610 13965767 371 17610055668189825012 14178342 30 18410569566036499947 14790565 3 18338535062123316973 15042514 8 18337962315270112319 1601671 61 18336550413627919277 16752209 62 18335127739764934991 16945 1 18410577288767246437 18186145 218 17846781780243356768 200 152 16588019121630572693 20028762 73 17985273121675384623 20510252 161 18271529697944009577 20600515 1 18268695272588724857 21033648 29 17632568344882647600 21065201 7 18341896277368303606 21792961 116 17560532716488898996 22112679 90 17967806137430322596 23175994 123 16917076559476820552 2334 1 17978513367136152077 23366157 5 17681835438358132205 23402539 116 18413109484793143638 23419403 2 17418091074133810384 23526113 38 17632582608484997750 23557571 272 18272940392478534612 23559900 14 18199755756757915022 23598288 3 17532640252789342509 23598291 2 17531517703447445370 2748010 2 18122904502544716183 335352 9 18410578409943641151 350125 39 17617950123291206149 474 4 17024885981289341436 5265222 85 18271256031966981950 59755656 215 18339085886639958383 602551 16 18341047505762573554 77492 1 17676206874930934902 > <PUBCHEM_SHAPE_MULTIPOLES> 459.13 9.59 2.83 1.7 3.06 0 0.95 0 -0.3 -4.13 -0.26 2.59 0 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 874.885 > <PUBCHEM_SHAPE_VOLUME> 285.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1948: Octabromobiphenyl