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Showing structure for CHEM008396: (2,3-Dibromopropyl) (2,4,6-tribromophenyl) ether
118216 -OEChem-10091909293D 22 22 0 1 0 0 0 0 0999 V2000 3.2978 -1.8867 -0.3182 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4658 0.8387 -0.3594 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.2348 2.8572 -0.1730 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.4641 -2.8831 -0.1761 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.2278 0.1829 0.1283 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8015 -0.0590 -0.2429 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0159 -0.2226 0.7039 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5220 -0.0890 0.9859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5604 -0.0046 -0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5333 0.9556 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2078 1.2302 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3043 -1.1839 -0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5989 1.2857 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6955 -1.1282 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3428 0.1066 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5732 -0.3498 1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3354 0.8282 1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1826 -0.9327 1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3602 1.9042 0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1035 1.0111 -1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1057 2.2478 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2774 -2.0468 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 118216 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 20 10 19 14 4 15 11 18 17 1 16 13 9 7 3 6 5 8 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.23 10 0.23 11 0.11 12 0.11 13 -0.15 14 -0.15 15 0.11 2 -0.23 21 0.15 22 0.15 3 -0.11 4 -0.11 5 -0.11 6 -0.36 7 0.23 8 0.28 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 hydrophobe 1 6 acceptor 6 9 11 12 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0001CDC800000002 > <PUBCHEM_MMFF94_ENERGY> 39.7879 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.524 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18335136441099508668 10616163 171 18339924943377908566 10967382 1 18410854369211782355 11132069 177 18411128130627722129 12011746 2 18413668028326461581 12173636 292 18338792321646424084 12236239 1 17821728347005678004 12553582 1 18338785823286843992 14790565 3 18410864239421993473 14993402 34 18410006663206354085 15196674 1 18338797810440392261 15375462 6 18411136901198808374 16945 1 18268137845962947091 193761 8 17761771063336493251 20510252 161 18341894035036893505 20645477 56 18410853291459899208 20645477 70 18201722795660519670 20871999 31 18338792450184427350 21029758 27 18260269685236908045 21267235 1 18336554879686707016 2297311 6 18341342132314143044 23402539 116 18343014527558382806 23463225 33 18336542720534214707 23557571 272 18271534126218848092 23558518 356 17830172402912293361 23559900 14 18271521000772255288 2748010 2 18410846634213052655 3286 77 17274810320989179339 34934 24 18336823190799612994 350125 39 18194966245030571442 3545911 37 18409731764167367508 43471831 8 18263358084434469019 44154327 71 18410012139189455734 474 4 17386013926944072948 5104073 3 18337953385394119272 537710 114 18335423482116639845 58051976 378 18412826880846461350 7364860 26 18124311876584945681 81228 2 17981296170209199315 9709674 26 18413111671422568558 > <PUBCHEM_SHAPE_MULTIPOLES> 332.54 9.39 2.73 0.78 3.37 0.36 -0.06 -1.55 0.34 0.23 0.35 0.27 0.02 -0.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 606.243 > <PUBCHEM_SHAPE_VOLUME> 221.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008396: (2,3-Dibromopropyl) (2,4,6-tribromophenyl) ether