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 CHEM043454: 4,4′-(2-ethyl-2-nitropropane-1,3-diyl)bismorpholine
61279 -OEChem-10101915053D 45 46 0 0 0 0 0 0 0999 V2000 3.6853 -2.2837 -0.0220 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7886 -2.1035 -0.4135 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8720 2.7093 0.3700 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.0159 2.0892 -1.5631 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0781 0.0515 -0.2765 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4358 -0.7126 0.3813 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0561 2.1115 -0.3324 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0158 1.3470 0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8932 0.7637 -0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 0.2635 1.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7980 2.3791 1.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7013 -1.0465 0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8600 -0.4700 -1.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4830 -0.0584 -0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0249 -1.7673 1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3254 3.5930 0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9527 -1.7814 1.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0837 -1.2196 -0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2214 -1.0979 -1.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7732 -2.7666 0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2568 1.5664 -1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3158 0.0885 -1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4869 0.7838 1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1727 -0.1839 2.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6404 1.8847 1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1563 2.7474 2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0027 -1.7540 0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3887 -0.6621 1.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1941 0.3506 -2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2477 -1.1517 -2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1326 0.4929 -1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2064 0.4883 0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7200 -1.3307 1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2414 -2.2987 1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8419 4.2614 1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0515 3.3093 -0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5275 4.1748 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6073 -1.1340 1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6737 -2.6351 1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6338 -1.6603 -1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7710 -0.5517 -0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0431 -0.6265 -1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5623 -1.5754 -1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0946 -3.2928 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2622 -3.5195 0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 7 1 0 0 0 0 4 7 2 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 16 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 17 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 18 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 19 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 20 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 M CHG 2 3 -1 7 1 M END > <PUBCHEM_COMPOUND_CID> 61279 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 5 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.56 10 0.27 12 0.27 13 0.27 14 0.27 15 0.27 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 3 -0.52 4 -0.52 5 -0.81 6 -0.81 7 0.8 8 0.24 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 cation 1 6 cation 6 1 5 12 13 17 18 rings 6 2 6 14 15 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 0000EF5F00000001 > <PUBCHEM_MMFF94_ENERGY> 84.7783 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.825 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 18337961086402738615 11578080 2 18335697252001552220 12202030 40 17273429278888026910 12363563 72 18343302569614422718 12553582 1 18410864251974267922 12707595 3 18340208586848834494 12715332 25 18194405494185146097 12788726 201 18266182716583122224 13083527 12 18123726885217505512 13149001 5 18195785419558554133 14081887 123 18195511607451755314 14790565 3 17907582419570955393 14863182 85 17544761591243802213 16752209 62 18117827816282176867 16945 1 18113903744997419416 20361792 2 18272937154073219231 20645477 70 18055347196393114079 20671657 53 18341333378606440603 21452121 199 18340475785290495104 21731516 1 18341060686821967554 23114952 82 17898005982724960965 23184049 29 18410851062250559856 23419403 2 17392990319389523752 23526113 38 17677616543211181267 23557571 272 18200871760981025074 23559900 14 18054215537351839402 23728640 28 17977387127141377626 238078 22 18341624659552345548 2748010 2 18045217391170454163 3250762 1 18339347647764408585 7364860 26 18053947530416382394 81228 2 18057050103243195648 84936 31 17558820926258922928 > <PUBCHEM_SHAPE_MULTIPOLES> 373.17 5.96 3.78 1.34 0.44 2.39 -0.12 -5.99 -1.47 0.38 0.7 0.1 -0.01 0.4 > <PUBCHEM_SHAPE_SELFOVERLAP> 752.869 > <PUBCHEM_SHAPE_VOLUME> 215.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM043454: 4,4′-(2-ethyl-2-nitropropane-1,3-diyl)bismorpholine
