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Showing structure for CHEM055752: (+)gamma-hexabromocyclododecane
11377211 -OEChem-10111919533D 36 36 0 1 0 0 0 0 0999 V2000 4.2992 1.3615 1.0924 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.2996 -1.3599 -1.0925 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 4.1171 0.9190 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7725 -4.1179 -0.9181 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.3592 2.9236 -2.0004 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.3576 -2.9240 2.0008 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.7112 0.7761 0.0097 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7115 -0.7748 -0.0098 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9271 2.2121 0.4330 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9262 -2.2128 -0.4330 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2654 1.9444 -0.2839 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2645 -1.9455 0.2838 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5105 1.4857 0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5110 -1.4848 -0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3444 1.7576 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3450 -1.7573 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5426 0.4632 -0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5427 -0.4644 0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9090 1.1978 -0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9093 -1.1964 0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9636 1.7424 1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9629 -1.7435 -1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0992 2.3484 0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0980 -2.3504 -0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1774 0.9108 1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8188 2.4614 1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8197 -2.4604 -1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1778 -0.9099 -1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6604 2.5030 -1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1352 0.8481 -0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6615 -2.5022 1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1351 -0.8478 0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8253 0.1276 -1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5230 0.3749 -1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8262 -0.1283 1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5236 -0.3766 1.0985 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> 11377211 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 13 11 12 10 6 2 14 8 9 5 7 15 4 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> 00AD9A3B00000001 > <PUBCHEM_MMFF94_ENERGY> 48.9312 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.452 > <PUBCHEM_SHAPE_FINGERPRINT> 10759866 29 17896611596176120070 11370993 70 18119511159815428804 12054548 360 18194700377901763198 12553582 1 17906177604624118494 13140716 1 18411144627418109002 138480 1 16538770561166219619 14178342 30 17405688304095522256 14250199 8 17042880197609764447 14251745 187 18342727542428840160 14251757 5 18268455519573447294 14363568 33 17545346505887107872 17357779 13 18267570489394335487 20739085 24 17327464030030304962 21524375 3 18046904879621427047 22182313 1 18273218604113147220 23419403 2 16553655165599368083 23557571 272 18409447011998923312 23558518 356 17692525616189500801 23559900 14 18270396084887358584 238 59 17614817653407951957 2748010 2 18412830187528310366 3380486 145 18198626733613529234 352729 6 18339643313565441154 4409770 3 18265031665680266020 81228 2 18335145327297082384 8809292 202 18338240366666595520 9709674 26 18342733010128111412 9925002 15 15542618082026655806 > <PUBCHEM_SHAPE_MULTIPOLES> 406.09 6.13 5.73 1.57 7.54 0.01 0 -0.01 0 -4.26 0 -0.7 0 2.48 > <PUBCHEM_SHAPE_SELFOVERLAP> 694.958 > <PUBCHEM_SHAPE_VOLUME> 276.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM055752: (+)gamma-hexabromocyclododecane