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 T3D2145: 1,2,3,4,7,8-Hexabromodibenzofuran
119363 -OEChem-10171907463D 21 23 0 0 0 0 0 0 0999 V2000 -0.8786 3.2086 -0.0002 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.6861 -3.1878 0.0007 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.1311 2.4328 -0.0031 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.0687 -0.7680 -0.0007 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.6766 2.1048 0.0016 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.3762 -1.2725 -0.0012 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.1390 -1.8159 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4811 0.3588 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9432 0.2977 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9214 -0.9612 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2688 -1.0550 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4439 1.3850 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9903 1.2377 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2635 -1.3377 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5735 -1.5451 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8015 1.0371 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2014 -0.3012 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3129 0.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5969 -0.5927 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7941 2.3034 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7665 -2.6122 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 14 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 14 17 2 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 119363 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.11 10 0.14 11 0.14 12 0.11 13 -0.15 14 0.11 15 -0.15 16 0.11 17 0.11 18 0.11 19 0.11 2 -0.11 20 0.15 21 0.15 3 -0.11 4 -0.11 5 -0.11 6 -0.11 7 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 hydrophobe 1 6 hydrophobe 1 7 acceptor 5 7 8 9 10 11 rings 6 8 10 12 14 16 17 rings 6 9 11 13 15 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 0001D24300000001 > <PUBCHEM_MMFF94_ENERGY> 46.656 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.951 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18268971147814324978 10411042 1 18122344842125826155 10498660 4 18410013217179170596 10608611 8 18411416198379478808 10616163 171 18411982464053304278 10906281 52 18270698531893963647 10967382 1 18410856589926119719 11405975 8 18409446973396763882 12107183 9 17975970964986689618 12236239 1 17894915084120404850 12390115 104 18200330839735991105 12403259 226 18412538804320881016 13140716 1 18410014333812106218 138480 1 16537076210022542211 13862211 1 18411697712438325487 14787075 74 17754737452819792738 14790565 3 18124884452114407169 15042514 8 18409733958663898035 15196674 1 18410856551102881828 15442244 35 18265331699400599242 15536298 74 18413108381614068060 16945 1 18266459810746087783 17492 89 18409166571819758730 17804303 29 18411983525115266020 19591789 44 18410293571601621707 200 152 18060414698923492511 20510252 161 18342459205968168993 21029758 11 18341325674157739525 21065198 57 18410855452055276386 21267235 1 18410019827028136019 21501502 16 18410009948914260274 221490 88 18337960090397593954 2334 1 18338797939131090631 23402539 116 18343294847721640743 23557571 272 18272377463957407508 23558518 356 18188215415303083850 23559900 14 18343016645810787170 238 59 15876702958896020341 245318 6 16521606639903757588 2748010 2 18341047527052416767 335352 9 18338797784781410676 34934 24 18337949095017526531 350125 39 18337955589219165588 3545911 37 18410294752638409380 4214541 1 18410856533896385536 474 4 17531535398844729716 5104073 3 18409730651370054976 559249 180 18264202522281086282 59755656 215 18339362959575721390 77779 3 18410857676795516686 8809292 202 18335142020003745138 9709674 26 18342181029247085070 9981440 41 17468763343749511840 > <PUBCHEM_SHAPE_MULTIPOLES> 420.8 10.15 3.43 0.66 5.39 0.66 0 -0.22 0 -1.91 0 -0.02 0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 847.992 > <PUBCHEM_SHAPE_VOLUME> 261.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for T3D2145: 1,2,3,4,7,8-Hexabromodibenzofuran