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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM012779: [2,6-dibromo-4-[2-(3,5-dibromo-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate
62093 -OEChem-10101914403D 45 46 0 0 0 0 0 0 0999 V2000 4.8147 1.2833 -1.8929 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.8066 1.2641 1.8964 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 -1.1108 2.8381 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.5893 -1.1153 -2.8382 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.6614 -0.5551 0.5927 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6470 -0.5700 -0.5920 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6608 -2.2175 -0.7149 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6408 -2.2309 0.7131 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0018 2.5793 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2328 1.7519 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2869 1.7068 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1047 3.5506 1.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0138 3.5490 -1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3437 0.8614 1.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3343 0.8587 -1.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2728 1.8680 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2668 1.8591 0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4239 1.0937 -0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4152 1.0812 0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4949 0.0872 1.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4827 0.0809 -1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5350 0.2035 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5232 0.1921 -0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5994 -1.7896 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5808 -1.8053 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8739 -2.5016 0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8531 -2.5212 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0671 -3.7162 -0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0421 -3.7373 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8017 4.1670 1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9471 4.2475 1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1886 3.0241 2.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7941 4.2884 -1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0929 3.0207 -2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9573 4.1080 -1.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5344 0.7633 1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5195 0.7708 -1.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2203 2.5508 -1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2223 2.5322 1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6411 -2.0236 0.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6218 -2.0450 -0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0022 -4.2385 -0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3176 -4.2180 -0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9754 -4.2625 0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2908 -4.2374 0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 24 1 0 0 0 0 6 23 1 0 0 0 0 6 25 1 0 0 0 0 7 24 2 0 0 0 0 8 25 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 20 1 0 0 0 0 14 36 1 0 0 0 0 15 21 1 0 0 0 0 15 37 1 0 0 0 0 16 18 2 0 0 0 0 16 38 1 0 0 0 0 17 19 2 0 0 0 0 17 39 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 26 40 1 0 0 0 0 27 29 2 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 62093 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 5 6 2 10 4 8 7 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 37 1 -0.11 10 -0.14 11 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.11 19 0.11 2 -0.11 20 0.11 21 0.11 22 0.08 23 0.08 24 0.71 25 0.71 26 -0.14 27 -0.14 28 -0.3 29 -0.3 3 -0.11 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.11 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.23 6 -0.23 7 -0.57 8 -0.57 9 0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 hydrophobe 1 2 hydrophobe 1 28 hydrophobe 1 29 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 7 acceptor 1 8 acceptor 3 9 12 13 hydrophobe 6 10 14 16 18 20 22 rings 6 11 15 17 19 21 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <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> 0000F28D00000001 > <PUBCHEM_MMFF94_ENERGY> 104.8067 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.827 > <PUBCHEM_SHAPE_FINGERPRINT> 10042902 136 18410575050583058490 10305334 12 18197787609454028675 10498660 4 12829476074354962749 10928967 22 18338784676251709122 11135609 12 18411974741991795106 11315621 136 18333168367178941730 11578080 2 11132612964310474593 117089 54 18411428305703252727 11796584 16 18188193326233500517 12107183 9 18341344297262750593 12422481 6 17417531307025832502 12553582 1 18200583821371905821 13383661 66 17246979710722830227 13533116 47 18121780801750936427 13583140 156 14764335072421462469 1361 4 18267585702997633890 13690498 29 17822858550280036061 13911852 28 18340483460930134471 13911987 19 16951709045817953028 14251764 30 18410855464428904043 14420673 8 18200316485543675119 14866123 147 18341052892295056665 14950920 106 15840966971335497418 15475509 35 18052258694158497123 15537594 2 18337687363715520116 16728300 4 18272091630491523743 17492 89 18411698802731835949 17909252 39 18266463289801389176 1813 80 18408042918048884877 20715895 44 9078578983065882847 20764821 26 18408892819115163810 20775438 99 17760914543605337819 20775530 9 18339908368624307638 21033648 29 15841282458553662713 21315763 191 18339648836761586624 22393880 68 17676760968931057716 22907989 373 14418403361721521693 22950370 63 18410862061498592737 23379529 103 18409168796855151218 235170 7 15864070974662314952 23598288 3 18341046303045604557 24893989 43 17268356441095995167 2838139 119 10447390678498283131 3472631 163 7925642098291717435 376196 1 9151178661763684260 46194498 28 17096360825078436117 474113 269 18130778002496503423 484985 159 18193553359672601733 5104073 3 17917998290888885785 7808743 9 8862641505088166012 7970288 3 18410853265405836866 9849439 229 9943811105622701739 9981440 41 11023821803758590037 > <PUBCHEM_SHAPE_MULTIPOLES> 597.1 14.03 4.43 2.13 0.32 1.55 0 16.8 0 -0.08 0.01 0 -0.01 -1.44 > <PUBCHEM_SHAPE_SELFOVERLAP> 1217.142 > <PUBCHEM_SHAPE_VOLUME> 359.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM012779: [2,6-dibromo-4-[2-(3,5-dibromo-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate