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 CHEM008013: Dichlofenthion
7328 -OEChem-10091909203D 30 30 0 0 0 0 0 0 0999 V2000 -1.4953 -2.9485 0.5885 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.3115 0.7773 -0.1653 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4633 0.3470 -2.4119 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5967 0.1466 -0.4765 P 0 0 0 0 0 0 0 0 0 0 0 0 0.3772 -0.6187 0.2689 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8758 -0.7044 0.0638 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.5060 0.4068 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9541 -0.3155 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9623 -2.0941 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7186 2.4688 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9267 -1.3029 0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3199 1.0076 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2384 -2.6346 0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6322 3.6251 1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2759 -0.9649 0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6691 1.3456 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6471 0.3594 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0966 -2.6039 0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9654 -2.2609 -1.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7090 2.0056 0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5447 2.8350 -0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5948 1.8063 -0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3370 -3.7075 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1117 -2.1214 -0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2528 -2.4614 1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3794 4.3889 0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6375 4.0819 1.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7901 3.2774 2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0397 -1.7333 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9443 2.3818 -0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 17 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 17 2 0 0 0 0 15 29 1 0 0 0 0 16 17 1 0 0 0 0 16 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7328 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 26 3 7 9 22 15 25 10 4 21 6 24 13 16 11 18 20 14 12 23 17 19 8 2 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.18 10 0.28 11 0.18 12 -0.15 15 -0.15 16 -0.15 17 0.18 2 -0.18 22 0.15 29 0.15 3 -0.68 30 0.15 4 1.49 5 -0.35 6 -0.55 7 -0.55 8 0.08 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 6 8 11 12 15 16 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> 00001CA000000001 > <PUBCHEM_MMFF94_ENERGY> 24.1944 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18338796822613998369 12403259 226 18263639585149010053 12403260 363 18342734071053468805 12500047 106 18334860566564765231 12507560 14 18271241604121723022 12930653 34 18050002495844503114 13134695 92 18340762642299129756 13140716 1 18409175411283979547 13675066 3 18040438815252655985 14115302 16 18187940447043577727 14178342 30 17899978523480158163 14466204 15 18050566236051243401 14866123 147 16683165034023537378 15295992 7 18336560339006781273 17041 49 18199759046017360024 17804303 29 18334862658150742630 18186145 218 18341907285596355973 20369508 70 18412546479105256958 20600515 1 17986396590239178080 20645477 56 18261672675085244721 20645477 70 17988933304960898013 20671657 1 18411703196610188208 21501502 16 18271240633527711775 21524375 3 18188777133080925971 23366157 5 18114460158511613736 23402539 116 18128526068905146549 23419403 2 18116972443828691116 23557571 272 18051428549593678237 23558518 356 17897445227194320931 23559900 14 18413383241935201586 2748010 2 18262810682341403447 3286 77 18337391539395284381 5104073 3 18409736183836331067 633830 44 18201725020880703757 7364860 26 18411981382005745640 74978 22 18411425011472944290 77188 2 18268427920187117672 81228 2 17825676818184605003 9709674 26 18410575136250795963 9981440 41 17978501263333146536 > <PUBCHEM_SHAPE_MULTIPOLES> 343.68 8.13 3.54 1.17 4.72 0.62 0.86 -0.22 -0.52 -4.21 -1.48 -0.85 0.34 0.74 > <PUBCHEM_SHAPE_SELFOVERLAP> 645.438 > <PUBCHEM_SHAPE_VOLUME> 217.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM008013: Dichlofenthion
