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Showing structure for CHEM055747: (-)alpha-hexabromocyclododecane
11763618 -OEChem-10111919533D 36 36 0 1 0 0 0 0 0999 V2000 0.3508 3.5782 1.7275 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3540 3.5800 -1.7262 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.1339 -0.7914 1.2649 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.1337 -0.7942 -1.2642 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.0538 -2.4390 -1.7699 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.0512 -2.4407 1.7704 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.5219 1.9943 0.5654 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5235 1.9945 -0.5660 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3552 -0.6504 0.4119 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3547 -0.6522 -0.4120 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9608 -2.0133 -0.1835 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9593 -2.0148 0.1832 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9960 1.8848 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9974 1.8833 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3564 0.5497 -0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3563 0.5479 0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4819 -2.1079 -0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4803 -2.1087 0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3110 1.1773 1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3120 1.1783 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7226 -0.4496 1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7225 -0.4510 -1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1881 -2.8252 0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1867 -2.8268 -0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2442 2.7016 -0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6552 2.0234 0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6569 2.0211 -0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2465 2.6999 0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6660 0.3844 -1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3448 0.6654 -1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6654 0.3831 1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3446 0.6628 1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3128 -3.0367 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2422 -1.2964 -1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3106 -3.0379 1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2409 -1.2978 1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 8 14 1 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 22 1 0 0 0 0 11 17 1 0 0 0 0 11 23 1 0 0 0 0 12 18 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 16 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11763618 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 6 4 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.23 10 0.23 11 0.23 12 0.23 2 -0.23 3 -0.23 4 -0.23 5 -0.23 6 -0.23 7 0.23 8 0.23 9 0.23 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 hydrophobe 1 6 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <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> 00B37FA200000001 > <PUBCHEM_MMFF94_ENERGY> 43.3581 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.452 > <PUBCHEM_SHAPE_FINGERPRINT> 12553582 1 18410583880761674701 12596599 1 17773598204778869999 13140716 1 18410297995022096768 13544592 271 18340475703749777331 14081887 123 18055055585303770674 14178342 30 17619906163372896696 1420 336 18195812851435032523 14251711 518 17546720916854427202 14251745 187 18339911637025328587 14363568 33 17979659027855220810 17357779 13 18340761568119605279 18785283 64 18043543922263089375 20600515 1 18334014973340095126 20905425 154 18264773344803650226 2334 1 18410860992051326802 23419403 2 17831532717950077620 23557571 272 18270394976132032498 23558518 356 17910961236483074768 238 59 18055053618003079207 2748010 2 18336827601567619215 2818148 4 17762108415368772130 539174 4 17838359697474285971 5939293 188 18269550714252122770 6443956 14 18342171168350300469 81228 2 18266186019523794690 > <PUBCHEM_SHAPE_MULTIPOLES> 406.09 6.1 4.89 1.79 0.01 3.6 0 -4.8 0 -0.01 0 0 0.2 1.59 > <PUBCHEM_SHAPE_SELFOVERLAP> 696.988 > <PUBCHEM_SHAPE_VOLUME> 276.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM055747: (-)alpha-hexabromocyclododecane