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Showing structure for CHEM004082: Benzoyl peroxide
7187 -OEChem-09042104153D 28 29 0 0 0 0 0 0 0999 V2000 0.6860 0.2752 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6672 -0.2683 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2223 -1.9676 0.0065 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 1.9745 0.0063 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9426 -0.3175 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9235 0.3240 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9055 -1.0947 0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9149 1.0910 0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2457 0.8822 -0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2552 -0.8850 -0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2286 -0.6532 0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2379 0.6491 0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5689 1.3237 -0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5782 -1.3269 -0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5603 0.5560 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5695 -0.5598 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5345 -0.7870 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5441 0.7843 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6591 -2.0362 1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6732 2.0340 1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4958 1.4920 -1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5067 -1.4980 -1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0006 -1.2506 1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0099 1.2460 1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8281 2.2637 -1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8373 -2.2668 -1.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5907 0.8995 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5997 -0.9036 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 17 2 0 0 0 0 4 18 2 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 6 18 1 0 0 0 0 7 11 1 0 0 0 0 7 19 1 0 0 0 0 8 12 1 0 0 0 0 8 20 1 0 0 0 0 9 13 2 0 0 0 0 9 21 1 0 0 0 0 10 14 2 0 0 0 0 10 22 1 0 0 0 0 11 15 2 0 0 0 0 11 23 1 0 0 0 0 12 16 2 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 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7187 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 38 13 67 26 31 7 45 25 64 6 51 21 36 37 76 27 5 74 62 16 11 28 44 82 15 68 2 63 29 8 80 78 3 57 69 4 83 41 35 39 55 14 33 19 40 10 24 17 23 42 9 70 60 12 53 48 43 18 32 61 50 73 46 49 20 22 58 30 71 34 54 65 77 66 59 81 47 52 75 79 56 72 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.15 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.63 18 0.63 19 0.15 2 -0.15 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.57 4 -0.57 5 0.09 6 0.09 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 3 acceptor 1 4 acceptor 6 5 7 9 11 13 15 rings 6 6 8 10 12 14 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 00001C1300000001 > <PUBCHEM_MMFF94_ENERGY> 50.7664 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.298 > <PUBCHEM_SHAPE_FINGERPRINT> 10090160 65 18113898264603383938 10595046 47 18410574006631575384 10912923 1 18410856555344822601 10968037 39 18412825807252408263 12107183 9 17618222806179250937 12166972 35 18040437694293163556 12236239 1 18410856559639789607 12616971 3 18334294270757837399 128620 24 18411700975995817934 12916748 109 16200154287599148994 13167823 11 18408882910582881314 13533116 47 17313659361539614346 1420 363 17530970180636567755 14341114 328 18413109454701861863 14528608 73 18411984701757204092 14848160 23 16298105388781509489 15196674 1 18410575063188242476 15788980 27 17313101947313558335 17834072 33 18411418431556432577 19050596 39 18411136917925022778 200 152 18333446538950891613 20645477 70 18041276578683678986 21033648 29 16371273523897109596 21267235 1 18410018727516319894 2297311 6 17060629905848614305 23402539 116 18187079538128995381 23557571 272 17703522003587611356 23559900 14 17458350770912295080 26918003 58 17676211273072495657 300161 21 18412258424481241749 34797466 226 16773523268771211828 351380 180 18259703398072461024 3545911 37 18187086165743496462 4214541 1 18412544280382928401 42788 4 18410575084668353680 4325135 7 18410855464428404143 474229 33 18409448102498843930 5104073 3 18410855455833195410 5283173 99 17604978244273846053 542803 24 18409449184761530571 5486654 2 18412829109280607031 67856867 119 18337391663770370980 7495541 125 18131346444947665672 > <PUBCHEM_SHAPE_MULTIPOLES> 346.95 14.53 1.55 0.77 0.12 0 0 -0.02 -0.79 0 0.05 0 0 -1.21 > <PUBCHEM_SHAPE_SELFOVERLAP> 746.435 > <PUBCHEM_SHAPE_VOLUME> 190.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004082: Benzoyl peroxide