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 CHEM007934: 1,8-Dinitropyrene
39185 -OEChem-10091909173D 30 33 0 0 0 0 0 0 0999 V2000 4.8396 -1.5688 -0.0010 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.8399 -1.5684 -0.0004 O 0 5 0 0 0 0 0 0 0 0 0 0 2.9951 -2.7592 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9956 -2.7592 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5910 -1.6583 -0.0003 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.5912 -1.6581 0.0001 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7085 0.7483 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7085 0.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4153 -0.4768 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4154 -0.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4155 1.9733 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4153 1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6981 -1.6807 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6981 -1.6808 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8177 -0.4600 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8177 -0.4601 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6982 3.1772 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6980 3.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8180 1.9564 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8176 1.9567 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5129 0.7481 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5124 0.7484 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0613 -2.6931 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0615 -2.6931 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2205 4.1318 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2202 4.1319 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3823 2.8867 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3819 2.8870 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5989 0.7990 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5985 0.7994 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 9 15 2 0 0 0 0 10 14 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 18 2 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 21 2 0 0 0 0 19 27 1 0 0 0 0 20 22 2 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 30 1 0 0 0 0 M CHG 4 1 -1 2 -1 5 1 6 1 M END > <PUBCHEM_COMPOUND_CID> 39185 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.52 13 -0.15 14 -0.15 15 0.13 16 0.13 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 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.52 30 0.15 4 -0.52 5 0.91 6 0.91 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 anion 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 6 7 8 11 12 17 18 rings 6 7 8 9 10 13 14 rings 6 7 9 11 15 19 21 rings 6 8 10 12 16 20 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 0000991100000001 > <PUBCHEM_MMFF94_ENERGY> 111.1412 > <PUBCHEM_FEATURE_SELFOVERLAP> 51.041 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 17980172238420915058 10411042 1 18410575084668866855 10493431 412 17694790618627412577 10616163 171 18340207375820804046 10693767 8 17767936794249500175 10863032 1 18412826884477218897 10967382 1 18266459995376804068 1100329 8 18267587909956176841 11578080 2 17488439993001269649 11680986 33 18411972581175073257 12403259 226 18410851066382321472 12553582 1 18410855464428832598 13140716 1 18340769247489559856 138480 1 14880034022290463489 14223421 5 18410569612901429416 15042514 8 18266458689939108114 15196674 1 18410855464423395428 15442244 35 18411420600536003144 15536298 74 18342175587586395552 16945 1 18410573989446795204 17492 89 18410573989500081963 17804303 29 18340771433886200700 19591789 44 18410856559640023427 19930381 70 18194117653750027851 20510252 161 17910670960823216016 20775438 99 17048463964659992311 20905425 154 18413394245572920172 21267235 1 18410582781244895587 21279426 13 18336256878461747453 21501502 16 18410862061498527788 221490 88 18335988669742442315 22182313 1 18265593520238107517 23184049 29 18411139091405347476 2334 1 18411138064681557157 23366157 5 18113619036348360132 23402539 116 18269827627730952686 23463225 33 18410576192833498964 23557571 272 17914055296674255126 23559900 14 18340761555883614512 2748010 2 18411131441863228716 3091708 16 9137211565613762824 335352 9 18266741281681149597 350125 39 18410859853916927729 5104073 3 18412544310009655624 54173680 148 18266741268716950608 7364860 26 18267866279491839912 8809292 202 18335143042231828609 9709674 26 18335986483577818858 > <PUBCHEM_SHAPE_MULTIPOLES> 419.31 7.13 3.66 0.59 0 0.83 0 -4.43 0 0 0 0 0.05 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 975.582 > <PUBCHEM_SHAPE_VOLUME> 214.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM007934: 1,8-Dinitropyrene
