Toggle navigation
T3DB
Browse
Browse Toxins
Browse By Category
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Sequence Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
About
About T3DB
Other Databases
Documentation
Data Sources
Statistics
API Information
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 T3D2286: 3-Chlorodibenzofuran
527713 -OEChem-10171908323D 21 23 0 0 0 0 0 0 0999 V2000 -4.7287 -0.4391 0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2883 -1.5883 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3240 0.5887 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 0.5226 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7691 -0.7295 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4208 -0.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2830 1.6184 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1506 1.4588 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1125 -1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7239 -1.3262 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6418 1.2752 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4716 0.9909 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0466 -0.0615 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7505 -0.3775 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9845 2.6625 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9504 2.5261 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4065 -2.1449 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9326 -2.3894 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3802 2.0743 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2909 1.7053 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7850 -0.7119 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 12 14 2 0 0 0 0 12 20 1 0 0 0 0 14 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 527713 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 0.18 14 -0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.28 20 0.15 21 0.15 5 0.14 6 0.14 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 acceptor 5 2 3 4 5 6 rings 6 3 5 7 9 11 13 rings 6 4 6 8 10 12 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 00080D6100000001 > <PUBCHEM_MMFF94_ENERGY> 28.1366 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.499 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18410289194565963740 10967382 1 18410573993788884486 11132069 177 18341043098920074673 11471102 20 18410570699506751079 11806522 49 18410291458424834679 12032990 46 18410579469903952343 12932764 1 17274810359517186636 13221675 6 18411136939484398183 13380535 76 18410293622645525962 14144814 61 18410292484589611648 14325111 11 18410855434437739136 14576447 43 18057026124968679759 14790565 3 15595002162174842285 15196674 1 18410573959434602757 15219456 202 18410290289771756485 15442244 35 18194965132602471346 15536298 74 18342739615703104732 15775835 57 18271810154559445900 16945 1 18338516339668945638 17802600 8 18410287008395734208 17844478 74 18186807967489378461 18186145 218 18341898437525791932 18522853 276 18413668010956629904 200 152 18202274806500516709 20510252 161 18272370836981476257 20528008 55 18410007758417557849 20645477 70 18411697656160743135 21267235 1 18410865347222336270 21501502 16 18338800005010457536 21501925 9 18409439267982783122 23402539 116 18343011203802295887 23402655 69 18341605993614064205 23463225 33 18408322164179492508 23559900 14 18340199670849947986 2748010 2 18410292484568584132 2871803 45 18334289856006379519 474 4 17096659888442394564 5104073 3 18411136896492450241 528886 8 18411132567154859058 537710 114 18410579525944502453 53812653 166 18272083946224948624 57096353 35 18411136982354853021 69090 78 18343579663919423247 7364860 26 18343021056489174446 8809292 202 18260271879669816995 9709674 26 18411424994335636903 > <PUBCHEM_SHAPE_MULTIPOLES> 284.11 7.05 1.65 0.61 2.6 0.15 0 -0.36 0 -0.27 0 0.02 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 635.379 > <PUBCHEM_SHAPE_VOLUME> 153 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for T3D2286: 3-Chlorodibenzofuran