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Showing structure for CHEM015128: p,p'-oxybis(benzenesulfonyl hydrazide)
6649 -OEChem-10091910473D 37 38 0 0 0 0 0 0 0999 V2000 5.0378 0.7261 -0.3172 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0360 0.7266 0.3171 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -2.3243 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0987 1.3867 -1.6154 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1191 -0.1627 0.0911 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0969 1.3871 1.6153 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1174 -0.1619 -0.0912 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7663 1.9153 0.8998 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7643 1.9160 -0.8997 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9133 2.6822 0.9664 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9112 2.6829 -0.9663 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5465 -0.1776 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5447 -0.1772 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1633 -1.6202 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1820 -1.6078 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4561 0.1927 -1.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4543 0.1929 1.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4453 -1.2695 0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4436 -1.2691 -0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2645 -0.5285 -0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2628 -0.5284 0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2537 -1.9907 0.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2521 -1.9905 -0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5123 1.0404 -1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5104 1.0406 1.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2789 -1.5716 1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2772 -1.5711 -1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4391 -0.2306 -1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4359 -0.2340 1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1798 -2.8392 1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1739 -2.8390 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9440 2.5207 0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9419 2.5212 -0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7957 3.3006 1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9115 3.2858 0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7936 3.3013 -1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9093 3.2865 -0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 14 22 1 0 0 0 0 15 21 2 0 0 0 0 15 23 1 0 0 0 0 16 20 1 0 0 0 0 16 24 1 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 18 22 2 0 0 0 0 18 26 1 0 0 0 0 19 23 2 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 30 1 0 0 0 0 23 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6649 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 3 7 9 11 10 8 2 5 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 37 1 1.45 10 -0.65 11 -0.65 12 -0.01 13 -0.01 14 0.08 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 1.45 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 29 0.15 3 -0.17 30 0.15 31 0.15 32 0.42 33 0.42 34 0.36 35 0.36 36 0.36 37 0.36 4 -0.65 5 -0.65 6 -0.65 7 -0.65 8 -0.63 9 -0.63 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 6 12 14 16 18 20 22 rings 6 13 15 17 19 21 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 000019F900000001 > <PUBCHEM_MMFF94_ENERGY> 42.5826 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.708 > <PUBCHEM_SHAPE_FINGERPRINT> 10014705 185 18343303699106100491 10498660 4 18202288017450706098 11069576 57 14907356139443597836 11089746 13 18343580759547319430 11961588 58 17989200473259094491 12236239 1 18410573985162676226 12403259 118 17822579411807504615 12422481 6 17458623389239303924 12596602 18 15719399459467638789 12760667 363 8502370023573303267 12788726 201 17560239103112054121 13551218 46 11458415843088824313 13878862 14 18117817959205593580 14123256 34 9583517646069400521 1420 369 8574717888311802866 14211702 104 9079113388497986065 14251764 38 18053662770259630448 14420673 8 10810437322823812672 14576447 43 11312063136672300446 14739800 52 18201142352573775458 15188451 53 14635451445501509401 15238133 3 17240778241365373958 15475509 84 18045770196938818664 17959699 21 18343302599926587362 1813 80 10951780689779241154 19784866 240 10015867591342893315 20281389 69 18408885135301840729 20511986 3 18410562994330147172 20621476 21 12535045578199484189 21033648 29 17967531263749683168 21304253 335 18260552182125354101 21475661 188 18056752351063529032 23379529 103 9871456655992923324 23559900 14 17988085478718029950 25122255 55 10303807713831646749 270888 7 18410854360616761380 2748736 6 18410846668330808452 2767999 5 18411420613399987849 2838139 119 18341607114078295404 2916195 48 18335137588055898825 312425 54 15719398283189594553 33382 64 11963379740164402800 3472631 163 18202285805357880279 34797466 226 17060068102477264308 351380 3 9223229624450552809 465052 167 8790587239797540163 474 4 18187089468004037794 5104073 3 18187361060619937570 543368 44 18202002140559927929 57724786 102 17241337996443499356 59682541 52 16844737408752191942 636775 72 17763741393171315632 > <PUBCHEM_SHAPE_MULTIPOLES> 431.76 15.62 2.55 1.18 0.04 0.8 0 12.65 0 0 0 0 0.4 0.29 > <PUBCHEM_SHAPE_SELFOVERLAP> 893.767 > <PUBCHEM_SHAPE_VOLUME> 246 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM015128: p,p'-oxybis(benzenesulfonyl hydrazide)
