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 CHEM044115: 1-chloro-N-sodio-N-[2,3,4,5-tetrachloro-6-(2,4-dichlorophenoxy)phenyl]methanesulfonamide
13206366 -OEChem-10101915293D 31 32 0 0 0 0 0 0 0999 V2000 3.2717 0.0742 2.2466 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3313 2.4009 -2.3199 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9453 2.9130 1.0290 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 4.0867 -1.2664 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4437 -4.1867 -0.7331 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9271 -1.8344 -2.0487 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.7912 0.6889 1.7523 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1668 -2.6514 0.0574 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6589 -0.1854 -0.9675 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8953 -2.3476 -1.3340 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5414 -3.7910 0.7030 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8878 -1.2689 1.0463 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2051 0.0208 0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4047 0.5411 -0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2944 0.7522 0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6936 1.7928 -1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5833 2.0040 0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7828 2.5244 -0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9277 -2.8193 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8769 0.0049 -0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9970 -0.6990 -0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9387 0.9150 0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2128 -0.4873 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1543 1.1267 1.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2914 0.4256 0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1568 -1.3775 2.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4276 -1.9222 -0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1583 -3.0208 1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1047 1.4984 1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1005 -1.0335 -0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2021 1.8411 2.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 21 1 0 0 0 0 7 25 1 0 0 0 0 8 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 9 14 1 0 0 0 0 9 20 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 19 27 1 0 0 0 0 19 28 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 29 1 0 0 0 0 23 25 2 0 0 0 0 23 30 1 0 0 0 0 24 25 1 0 0 0 0 24 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13206366 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 46 27 24 16 44 14 12 37 31 42 39 33 9 35 5 13 18 41 43 11 15 21 38 45 17 25 32 29 40 22 36 23 20 26 3 28 10 8 4 19 7 6 30 34 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.18 10 -0.65 11 -0.65 12 -0.76 13 0.2 14 0.08 15 0.18 16 0.18 17 0.18 18 0.18 19 0.4 2 -0.18 20 0.08 21 0.18 22 -0.15 23 -0.15 24 -0.15 25 0.18 26 0.42 29 0.15 3 -0.18 30 0.15 31 0.15 4 -0.18 5 -0.29 6 -0.18 7 -0.18 8 1.33 9 -0.17 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 10 acceptor 1 11 acceptor 1 12 donor 1 9 acceptor 6 13 14 15 16 17 18 rings 6 20 21 22 23 24 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <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> 00C9835E00000001 > <PUBCHEM_MMFF94_ENERGY> 75.5437 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.471 > <PUBCHEM_SHAPE_FINGERPRINT> 10382601 240 18408035221577649386 11640471 11 18270408312148034565 12236239 1 18268704099005130125 12422481 6 17982981524546405354 12553582 1 18191302667813195022 12714826 92 17687186383255863014 12788726 201 17258780846026711454 14739800 52 17418083330461062465 14787075 74 17409911953495923397 16114785 44 13967449460652723866 16945 1 17604416522491121016 17138139 8 17335590477954814879 17980427 26 17058052676584516392 1813 80 18192154802298884914 20600515 1 16153698813176896413 20691752 17 18334849524446895230 20739085 24 18334008398215228672 21033648 29 16983475873599994243 21033650 10 17413339066679041984 21049683 271 18190765058372165446 21756936 100 17833850629995507036 22182313 1 18049698751826352910 2255824 54 18411149021285495703 23558518 356 18126288789991215638 23559900 14 18115890550283077747 23566358 27 18411428318961953911 25147074 1 17917986179708676319 2748010 2 17904733645467464324 3380486 145 18121191239288793860 352729 6 17905597053921449194 4340502 62 18189346817864717435 4409770 3 17112691493291844550 474 4 18337112392407015777 59755656 520 17829624098845337508 6287921 2 18342168968978755394 633830 44 18198633309393244869 7097593 13 18200869587258094291 7364860 26 18341901761819728121 > <PUBCHEM_SHAPE_MULTIPOLES> 508.84 8.06 4.91 1.95 9.75 2.68 -0.2 -0.99 4.19 -7.38 -1.84 0.5 -0.64 -0.8 > <PUBCHEM_SHAPE_SELFOVERLAP> 1012.265 > <PUBCHEM_SHAPE_VOLUME> 307.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM044115: 1-chloro-N-sodio-N-[2,3,4,5-tetrachloro-6-(2,4-dichlorophenoxy)phenyl]methanesulfonamide
