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 T3D0473: 2,2',3,3',6-Pentachlorobiphenyl
40468 -OEChem-10171906483D 22 23 0 0 0 0 0 0 0999 V2000 0.9249 -2.4467 -0.3685 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2170 2.9551 -0.0208 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0186 -0.1340 2.3053 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0523 -1.9756 0.1002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1353 -0.5153 1.6735 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7037 0.2596 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7212 0.0787 -0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5628 -0.8419 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2212 1.5451 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6116 -0.1097 0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1915 0.0981 -1.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9307 -0.6587 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5891 1.7281 0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9724 -0.2787 0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5521 -0.0710 -1.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4437 0.6262 0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4426 -0.2594 -0.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5138 0.2437 -2.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0061 2.7224 0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9183 -0.0560 -2.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5069 0.7879 0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4996 -0.3892 -1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 4 12 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 13 19 1 0 0 0 0 14 17 2 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 40468 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 0.18 11 -0.15 12 0.18 13 -0.15 14 0.18 15 -0.15 16 -0.15 17 -0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.18 5 -0.18 8 0.18 9 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 6 8 9 12 13 16 rings 6 7 10 11 14 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 00009E1400000001 > <PUBCHEM_MMFF94_ENERGY> 50.2525 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 11471102 22 18408328808451753544 11582403 64 16383599130991619701 11640471 11 17488762184199322153 12236239 1 17632859749802452205 12553582 1 18341896234635116494 12596599 1 17918276458561443454 13140716 1 18340198700456540026 13296908 3 18040713666756890814 13538477 17 17060622213266567067 13581323 91 15719386274012459569 13965767 371 16481950179760166651 14817 1 15099932705734353009 15219456 202 18040711489229486437 15309172 13 18338234976366665998 15375462 175 15864064399389086577 15775835 57 17418103151692765777 16945 1 18339635736921468740 1813 80 18058747788463078382 18186145 218 18272932764711172652 19049666 15 17822560612783220137 19422 9 17632573876837532447 200 152 18201706345724292087 20645477 70 18337376184681544366 21041028 32 18341620256794538480 21061003 4 18408887317303398255 21639500 275 18268418212790915020 22112679 90 17203322321145213225 23175994 123 18260830371373143524 23184049 59 18413673521504970658 232386 152 16415185823819324303 23526113 38 17968640683861885665 23557571 272 16732989768624062468 23559900 14 16878216473088392386 23598291 2 17917714604051191213 23728640 28 15672663197516786755 2748010 2 18266441145414571956 31174 14 18188778378025297417 3286 77 18260840327481739123 350125 39 17400923497521225092 474 4 17628902723777562784 6049 1 17821727247378194429 6992083 37 17774999089887568525 77492 1 17632856464210564637 81228 2 18046905970537929772 8272917 22 18271821090105467675 90316 7 16559031558421187747 > <PUBCHEM_SHAPE_MULTIPOLES> 359.2 6.47 2.22 1.63 0.28 0.77 -0.23 -2.26 -0.99 -2.13 0.05 2 -0.18 0.31 > <PUBCHEM_SHAPE_SELFOVERLAP> 736.009 > <PUBCHEM_SHAPE_VOLUME> 201.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for T3D0473: 2,2',3,3',6-Pentachlorobiphenyl