Toggle navigation
ContaminantDB
Browse
Browse Contaminants
Browse By Sources
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
Downloads
About
About ContaminantDB
Other Databases
Documentation
Data Sources
Statistics
Wishart Research Group
TMIC Wishart Node
Contact Us
Search
Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for CHEM011657: 1H-Isoindole-1,3(2H)-dione, 4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-2,3-dihydro-1,3-dioxo-1H-inden-2-yl)-8-quinolinyl]-
5463973 -OEChem-10101915293D 46 51 0 0 0 0 0 0 0999 V2000 5.1951 0.6137 3.3365 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3424 1.1509 -2.9417 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.9323 1.1816 1.8626 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0062 1.4477 -1.2670 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.0623 -0.0542 1.3991 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4411 3.2210 -1.3508 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.4262 3.0480 0.8751 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1185 4.6838 -0.4998 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3737 0.2732 2.4504 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4845 0.6758 -2.2584 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8896 -1.9449 0.9253 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 0.4598 -1.1997 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9150 -1.1682 -0.1671 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1264 -1.0822 -0.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8560 0.2969 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2256 -1.0495 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7441 0.3884 1.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 0.5921 -1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1156 0.6386 0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1481 0.7572 -0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7314 -2.2795 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1208 -2.3586 -0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -3.4801 -0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0291 -2.1689 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6280 0.2797 0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6138 0.9984 -0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4028 -3.4011 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1902 -1.1079 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5138 0.0813 -0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2580 0.7648 1.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3243 1.0069 -1.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7818 -3.5836 -0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6604 -4.7123 -0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0510 -4.7622 -0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4580 1.0152 0.9436 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4908 1.1352 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8129 0.8735 0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7279 2.3515 -0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9523 2.2427 0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9185 2.9754 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1181 1.1058 0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1115 -2.1196 -0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0116 -4.3002 -0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8626 -3.6554 -0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0978 -5.6408 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5601 -5.7158 -0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 9 17 2 0 0 0 0 10 18 2 0 0 0 0 11 28 2 0 0 0 0 12 29 2 0 0 0 0 13 22 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 16 2 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 41 1 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 32 2 0 0 0 0 23 27 1 0 0 0 0 23 33 1 0 0 0 0 24 27 2 0 0 0 0 24 42 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 25 37 1 0 0 0 0 26 29 1 0 0 0 0 26 38 1 0 0 0 0 27 43 1 0 0 0 0 30 35 2 0 0 0 0 31 36 2 0 0 0 0 32 34 1 0 0 0 0 32 44 1 0 0 0 0 33 34 2 0 0 0 0 33 45 1 0 0 0 0 34 46 1 0 0 0 0 35 36 1 0 0 0 0 37 39 2 0 0 0 0 38 40 2 0 0 0 0 39 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5463973 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 9 8 4 11 12 5 3 7 10 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 44 1 -0.18 10 -0.57 11 -0.57 12 -0.57 13 -0.24 14 -0.62 15 0.27 16 0.17 17 0.42 18 0.42 19 0.09 2 -0.18 20 0.09 21 0.31 22 0.12 24 -0.15 25 0.09 26 0.09 27 -0.15 28 0.54 29 0.54 3 -0.18 30 0.18 31 0.18 32 -0.15 33 -0.15 34 -0.15 35 0.18 36 0.18 37 0.18 38 0.18 39 0.18 4 -0.18 40 0.18 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.18 6 -0.18 7 -0.18 8 -0.18 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 14 acceptor 1 15 anion 1 9 acceptor 5 13 25 26 28 29 rings 5 15 17 18 19 20 rings 6 14 16 21 23 24 27 rings 6 19 20 30 31 35 36 rings 6 21 22 23 32 33 34 rings 6 25 26 37 38 39 40 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 40 > <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> 3 > <PUBCHEM_CONFORMER_ID> 00535FA500000001 > <PUBCHEM_MMFF94_ENERGY> 138.749 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.146 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18343310275323477683 10190206 1 18200580493727124919 10290309 65 18268701732087344074 10411042 1 17690565603949435679 11059845 2 18194091120064930050 11136131 41 18188768319381299819 1200032 147 18336274435449361611 12107183 9 18263348223711803690 12422481 6 17895744085553737334 12925494 130 17977667499156005265 13782708 43 17415286310799585838 14040222 383 18340492252770393849 14068700 675 17979907539196215023 14068700 686 18265902368000789887 14294032 229 18411138056629543495 14395042 24 18261961873130987923 14856354 85 18263645237205022702 14904385 31 18334854987908909677 14950920 106 17095807732264700467 15021287 119 17095789006797983910 15230672 131 18410575059991430694 15297060 5 18341900662329751608 15320294 125 17968366888571225364 15328829 1 17603865646170420764 15439362 3 18340209566349473486 15444296 121 18114466768297548960 15513586 35 17243309484520558292 16990350 14 18122628245178232321 19053607 189 18265043635870970169 19304671 126 17417253104735365313 19611394 137 17680445630344591747 21033648 29 18342736316783359600 21133410 127 18043534902141796213 21756936 100 18343012320029835527 21772528 278 16588313834350825778 21796203 349 17394206491325780603 21927370 108 17978512259025449883 21987440 362 18339643322329735718 22033318 11 17821724997348367072 23522609 53 17822581624676011860 23559900 14 17760368795633486655 24771293 8 18412271615338839801 24771750 20 18198913513155075503 255183 451 8357957980090018603 3459 39 18341599430613742576 3610482 184 17678757832660988406 397638 26 18272076206994256824 4046055 4 17480284009020643879 508706 21 18128526244524396059 5219985 13 18412544276040547143 5252454 2 18271518728586804019 5265222 85 18267591393654110532 58083652 198 16443889687960839444 6176135 31 18336271163054215789 6371009 1 18336816598177846997 6695519 79 18199491904222522123 6700243 42 17550428397080916014 6703917 75 18341628000494024525 7808743 9 18409730689834803847 9658208 31 18343866632175292198 9849439 229 18339635647033168965 9896288 288 18263365944193550739 > <PUBCHEM_SHAPE_MULTIPOLES> 804.7 20.2 5.27 1.98 10.67 4.6 -0.59 -20.87 -5.47 -8.99 1.45 4.48 -1.12 0.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 1772.119 > <PUBCHEM_SHAPE_VOLUME> 440.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM011657: 1H-Isoindole-1,3(2H)-dione, 4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-2,3-dihydro-1,3-dioxo-1H-inden-2-yl)-8-quinolinyl]-
