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 CHEM008439: 4-Nitrophenyl phenyl ether
12110 -OEChem-10091909293D 25 26 0 0 0 0 0 0 0999 V2000 1.2209 1.4381 -0.2790 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8300 0.0647 0.6601 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.2250 -1.6695 -0.5424 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9620 -0.5818 0.0253 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.0453 0.9443 -0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2685 0.5585 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0277 1.6466 0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3608 -0.2632 -0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6411 -0.0662 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3256 1.1412 0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6588 -0.7685 -0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1991 -0.3244 0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3577 0.5862 -0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2548 -1.2097 1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4133 -0.2992 -0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3619 -1.1971 0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7872 2.5876 0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3782 -0.8196 -1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0648 1.7152 1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8696 -1.7097 -1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3596 -0.3378 1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3991 1.2845 -1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2175 -1.9051 2.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2755 -0.2892 -1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1845 -1.8855 0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 3 4 2 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 8 11 2 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 13 15 2 0 0 0 0 13 22 1 0 0 0 0 14 16 2 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 M CHG 2 2 -1 4 1 M END > <PUBCHEM_COMPOUND_CID> 12110 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.17 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.15 18 0.15 19 0.15 2 -0.52 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 3 -0.52 4 0.91 5 0.08 6 0.08 7 -0.15 8 -0.15 9 0.13 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 6 5 7 8 9 10 11 rings 6 6 12 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 00002F4E00000001 > <PUBCHEM_MMFF94_ENERGY> 57.3431 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.528 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18271804661971670207 11046707 91 18413669101841250229 11132069 177 17060617811125516501 11543360 7 16588308331859253247 11578080 2 18190436360214977724 12119455 92 14692570992364345077 12236239 1 18335425651565325484 12616999 72 17167864171199174226 12633257 1 16128073599780994298 13167823 11 18333453136015325067 13581323 91 18060417997785423516 13675066 3 16630528431620100517 13760787 19 18187082819626466725 13760787 5 18334013917226546437 14576447 43 18259421923333276538 15188451 53 17060041697335184455 15239191 94 18408881824082535010 15375358 24 14201400499398811044 15375462 189 18334573534121789746 15653759 3 16917064439126486416 16752209 62 18268130007837588029 17804303 29 17988925582546324409 17834072 33 18334861632059565476 18186145 218 14417848129275783149 18222031 100 17917423280972842773 18915474 69 18261112997622693846 19049666 15 16126982776813782492 19422 9 18335143046959409872 200 152 17603865581228861880 20281475 54 18334571343403683883 20291156 8 18410008849133581184 20645477 70 16371004066750453058 21267235 1 18337118890861177198 22169311 14 15697995258335793382 2255824 54 18261396710609792276 22646028 28 18335419049915702914 22854114 59 15697999638943855420 23402539 116 17704348858386517933 23559900 14 17560808748935339500 2838139 119 12966582872457647923 2871803 45 17458060443833926922 351380 180 13830133866898628411 351380 3 18408887343142170067 4028521 119 12251900386652572503 42 15 18060138730242561414 465052 167 18338243755649441447 474 4 17971198264653458084 5104073 3 18130793416579656099 7364860 26 18129379474675886416 94968 8 18113616785774590338 > <PUBCHEM_SHAPE_MULTIPOLES> 306.68 9.21 1.46 1.02 1.91 0.07 -0.06 -3.68 -0.33 0.33 -0.08 -0.48 -0.11 -1 > <PUBCHEM_SHAPE_SELFOVERLAP> 665.454 > <PUBCHEM_SHAPE_VOLUME> 168.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM008439: 4-Nitrophenyl phenyl ether
