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Showing structure for T3D2032: 2,2',3,3',4-Pentabromobiphenyl
21123676 -OEChem-10171907443D 22 23 0 0 0 0 0 0 0999 V2000 0.4738 -2.5236 0.4295 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.2108 0.8445 2.2934 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7975 -2.0287 0.7136 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.5675 0.4318 1.7565 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.0277 1.0670 0.0280 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.4239 0.2357 -0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0132 0.0841 -0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2594 -0.8114 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 1.4930 -0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8990 0.3111 0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4988 -0.3047 -1.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6335 -0.6009 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3364 1.7035 -0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2708 0.1490 0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8703 -0.4668 -1.9089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1720 0.6565 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7564 -0.2399 -0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3289 2.3230 -0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8253 -0.4869 -2.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7335 2.6919 -0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2484 -0.7698 -2.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -0.3724 -1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 10 1 0 0 0 0 3 12 1 0 0 0 0 4 14 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 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 15 2 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 14 17 2 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 17 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 21123676 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.11 10 0.11 11 -0.15 12 0.11 13 -0.15 14 0.11 15 -0.15 16 0.11 17 -0.15 18 0.15 19 0.15 2 -0.11 20 0.15 21 0.15 22 0.15 3 -0.11 4 -0.11 5 -0.11 8 0.11 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 hydrophobe 6 6 8 9 12 13 16 rings 6 7 10 11 14 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 0142525C00000001 > <PUBCHEM_MMFF94_ENERGY> 55.1767 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.525 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 17989200452074382463 12119455 92 17894905265381827140 12236239 1 18131633391517473813 12403814 3 18272374153223820737 13140716 1 18045781449795422776 13538477 17 17632294562419022001 13583140 156 18412272740045401649 13965767 371 16838289760771546761 15219456 202 17530960272067862087 15309172 13 18259987106099823678 15375358 24 17312817191356509696 15375462 189 18131630071766346987 15775835 57 17989495116737462113 16752209 62 16988548109986316071 16945 1 18335129899621353358 1813 80 18125734387608295334 18186145 218 18410855477513818086 19049666 15 17023734607392946981 19141452 34 17313399963021852707 19422 9 18131627889680425983 200 152 18411407424019424981 20279233 1 17095238124943125664 204376 136 18188208818586420188 20600515 1 16343691115389456025 20645477 70 18115572782163218526 20739085 24 18190194407658368244 21041028 32 18266462001501370120 22112679 90 17774993575149488517 23402539 116 16343705430246901716 23493267 7 16630531734624128543 23526113 38 17458891674392546720 23557571 272 16225769622644382805 23559900 14 15936684853534444530 23598294 1 17060333024745111095 2748010 2 18043514033453996476 3286 77 17967827024151442083 34934 24 17775011159062343681 350125 39 17612038470433704596 4340502 62 18337973250425205419 474 4 18055624268986434152 5104073 3 18041838402886287680 59755656 520 18340215175697723726 633830 44 18272380766824129502 77492 1 18131628997750040885 8272917 22 18338240349871939263 90316 7 17346594123841964985 > <PUBCHEM_SHAPE_MULTIPOLES> 379.56 8.53 1.92 1.75 1.48 0.95 -0.27 -1.19 -1.55 2.1 -0.33 -2.17 -0.14 -1.32 > <PUBCHEM_SHAPE_SELFOVERLAP> 747.999 > <PUBCHEM_SHAPE_VOLUME> 229.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2032: 2,2',3,3',4-Pentabromobiphenyl