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Showing structure for CHEM055748: (-)beta-hexabromocyclododecane
13040187 -OEChem-10111919533D 36 36 0 1 0 0 0 0 0999 V2000 -4.1739 1.8780 -0.2351 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.2354 -1.6223 0.3792 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.5657 3.7690 1.4150 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.1613 -3.1352 2.0327 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.3892 2.2423 -1.2190 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.7584 -3.2020 -1.3659 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.5875 0.7153 -0.0246 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8523 -0.6600 -0.6648 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7926 2.6816 -0.0439 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5226 -2.5066 0.2783 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7262 1.5138 -0.4284 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6359 -1.7799 -0.5106 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3906 1.4651 -0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6279 -1.5976 -0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6160 2.2670 0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7757 -1.7164 0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0780 0.5181 0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6294 -0.8302 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4816 0.6160 1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3045 -0.5513 -1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7010 3.3853 -0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2479 -3.4427 -0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 0.9818 -1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2134 -1.2864 -1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7119 0.7491 -1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 2.1326 -1.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0039 -1.2515 -1.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9572 -2.6027 -1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2009 3.1607 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5400 1.6887 1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5427 -0.7345 0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3852 -2.2180 1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2165 0.3260 1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8391 0.9601 1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4658 -0.6226 -0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0994 -1.3381 1.0445 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> 13040187 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 16 15 7 9 14 8 11 10 4 12 2 5 6 3 13 > <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> 00C6FA3B00000001 > <PUBCHEM_MMFF94_ENERGY> 47.9635 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.452 > <PUBCHEM_SHAPE_FINGERPRINT> 1100329 8 18266183820653552273 12553582 1 17906730302590746535 13140716 1 18337096947609810521 13533116 47 18413387627888309293 138480 1 18340769234657093468 14178342 30 18341315782305180081 1420 336 17978791203389586438 14251711 518 18121207684819011223 14251745 187 17980770646806393804 14787075 74 18044939223635683039 20600515 1 17831838180144712088 20905425 154 18413110545686787469 21524375 3 18192424401712276958 21634736 98 18195256516253558414 2334 1 18410008879198417301 23419403 2 16107180546337874984 23557571 272 17766542561375528482 23558518 356 18263356053146468169 238 59 18049687949672277085 2748010 2 18268415842037454959 5939293 188 18341037519752249899 59755656 215 18119525694797083319 7832392 63 18268706104781068767 81228 2 17403444187814383003 > <PUBCHEM_SHAPE_MULTIPOLES> 406.09 6.4 5.33 1.44 6.05 0.56 -0.44 0.42 1.52 -3.69 -1.25 -1.03 -0.56 0.47 > <PUBCHEM_SHAPE_SELFOVERLAP> 695.535 > <PUBCHEM_SHAPE_VOLUME> 276.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM055748: (-)beta-hexabromocyclododecane