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 T3D2171: 1,2,4,6,7,8-Hexachlorodibenzofuran
49931 -OEChem-10171907113D 21 23 0 0 0 0 0 0 0999 V2000 -1.6720 2.9553 0.0011 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8074 -2.7787 -0.0012 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7765 -3.2113 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8595 2.6193 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7092 1.8117 -0.0014 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9345 -0.3797 -0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0551 -1.6965 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4797 0.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9411 0.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9712 -0.8009 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2137 -0.9804 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4017 1.5638 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0241 1.2825 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3268 -1.1248 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4985 -1.5210 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7717 1.2690 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3278 0.7684 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2236 -0.0525 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5581 -0.6093 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 2.5969 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5802 -0.9856 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 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 1 0 0 0 0 8 12 2 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 19 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 49931 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.18 10 0.14 11 0.14 12 -0.15 13 0.18 14 0.18 15 0.18 16 0.18 17 0.18 18 0.18 19 -0.15 2 -0.18 20 0.15 21 0.15 3 -0.18 4 -0.18 5 -0.18 6 -0.18 7 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 7 acceptor 5 7 8 9 10 11 rings 6 8 10 12 14 16 18 rings 6 9 11 13 15 17 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> 0000C30B00000001 > <PUBCHEM_MMFF94_ENERGY> 39.8095 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.499 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 16032674851865509734 10498660 4 18337955696139836468 10608611 8 18410854369280626952 10616163 171 18411983589208031350 10967382 1 18338798909798948293 11578080 2 17202181092811406371 12251169 10 18337389344650905128 12403259 226 18269269222185603584 12553582 1 17908134735480451943 13140716 1 18409729585996411019 138480 1 17041479415591109539 14178342 30 18338217324473371874 14223421 5 18411139155771964418 14790565 3 18196660601419620145 15042514 8 18409172134218664179 15196674 1 18410575127692132996 15375462 6 18339642351281841870 15442244 35 18266740169268626450 15536298 74 18341613758877985748 16945 1 18410575041729295175 17492 89 18410011065464267994 17804303 29 18411704279031552612 200 152 17917705807915840869 20510252 161 18197501928938983089 20645477 56 18261674788077292229 21267235 1 18410301332164569771 21421861 104 17751351782062145706 21501502 16 18410571811903423538 221490 88 18337961185514092570 23227448 37 18411698802948367477 2334 1 18266741470664829031 23366157 5 18113900451348282042 23402539 116 18343012273170200197 23557571 272 18271816760292961511 23558518 356 18042690683179539955 23559900 14 18342454808064082378 2748010 2 18340485694091198775 335352 9 18338516344090546396 34934 24 18410569557283190842 350125 39 18337675204668470836 3545911 37 18410856529627889452 4214541 1 18410573993778360960 474 4 17604435222889380988 5104073 3 18410292557635828400 58051976 100 18411139125759895726 58051976 378 18341611486581654684 59755656 215 18339081484751478268 633830 44 17168146771130379224 69090 78 18339357470802182327 7097593 13 17971457521289398146 7364860 26 18412825759807418222 7832392 63 18411135839904055756 8809292 202 18334579078655907299 9709674 26 18413111640946184934 9981440 41 18192146221238928432 > <PUBCHEM_SHAPE_MULTIPOLES> 396.36 8.42 3.46 0.62 1.7 0.59 0 -1.63 0 -0.68 0 0.01 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 833.76 > <PUBCHEM_SHAPE_VOLUME> 230.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for T3D2171: 1,2,4,6,7,8-Hexachlorodibenzofuran