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 CHEM044752: (chloromethyl)bis(4-fluorophenyl)methylsilane
5463758 -OEChem-10101915573D 31 32 0 0 0 0 0 0 0999 V2000 1.9991 4.9194 -0.3961 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2818 2.6119 -0.2861 Si 0 0 0 0 0 0 0 0 0 0 0 0 4.1270 -2.8795 -0.2965 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1284 -1.2301 -0.4313 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0074 0.8652 0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1009 -0.1281 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4009 0.2899 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7972 3.3437 0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4739 -0.9791 1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2813 0.2567 1.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7502 -0.2061 -0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7035 -0.1594 -1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4964 -1.9084 1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5558 -0.2634 1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7725 -1.1355 -1.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9780 -0.6793 -1.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1457 -1.9865 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9042 -0.7313 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0494 1.1306 1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8938 3.4522 0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3358 2.5135 -1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7420 3.5180 1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6945 2.7544 0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9761 -0.9320 2.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0207 0.6177 2.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4752 0.4152 -1.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0008 -0.1211 -1.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7868 -2.5718 1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2772 -0.3041 1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2742 -1.2013 -2.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2502 -1.0422 -2.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 13 1 0 0 0 0 9 24 1 0 0 0 0 10 14 1 0 0 0 0 10 25 1 0 0 0 0 11 15 2 0 0 0 0 11 26 1 0 0 0 0 12 16 2 0 0 0 0 12 27 1 0 0 0 0 13 17 2 0 0 0 0 13 28 1 0 0 0 0 14 18 2 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 15 30 1 0 0 0 0 16 18 1 0 0 0 0 16 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5463758 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 14 7 19 20 22 3 24 18 10 8 23 2 16 15 11 17 21 5 9 13 6 12 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.29 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.19 18 0.19 2 0.56 20 -0.2 21 -0.2 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.19 30 0.15 31 0.15 4 -0.19 5 0.21 6 -0.14 7 -0.14 8 0.21 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 6 9 11 13 15 17 rings 6 7 10 12 14 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 00535ECE00000001 > <PUBCHEM_MMFF94_ENERGY> 44.356 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10764073 3 15654862469298091488 121448 382 17192630919248502945 12363563 72 18337670806569043331 12553582 1 18336830766890230715 12707595 3 18334011675016539811 12788726 201 17684367256774442848 13009979 54 17702963464575704563 13681431 1 18410567396883181000 13955234 65 18267307714916163137 14787075 74 18260272958370849962 15042514 8 17834965174029287785 15309172 13 10303517403695524155 15502722 9 18193557985225843949 15842332 3 17845664771456964969 15906896 17 17470731000815261184 16945 1 18338520853790655344 1741750 31 9294414223678761806 1813 80 18200884980283739774 18915476 22 18119822553729028121 200 152 17822864060886801586 20361792 2 18340200804457336215 20369508 70 18261383460419250179 20600515 1 17772478884651629296 20645477 70 18338227289008397439 20671657 53 18411699859499519131 21296965 67 18339075995350795913 21304303 282 16819637585778866892 21524375 3 17764021763306936480 21731516 1 18338517443480834955 22112679 90 18124056549616825616 2255824 54 18341334499571448582 23402539 116 18264492776350252406 23419403 2 15871038571669008376 23557571 272 18052239718961269976 23559900 14 18410004468794570595 23598288 3 17831323621662044452 23598291 2 18272386264772983233 3091708 16 9213195494373806552 458136 41 18050012387075421833 465052 167 18340778113220274727 474 4 18123752220976967968 6025842 7 18194675097993147839 6138700 20 18339648953591536068 6786 2 17687756351528509948 7364860 26 18340768268247526585 7615 1 17917720132106877809 7970288 3 18339925909456062455 81228 2 17908695142417355064 81539 233 18048310334406711565 90316 7 18124885546808022576 9841814 1 18260818302625675537 > <PUBCHEM_SHAPE_MULTIPOLES> 375.97 6.83 4.33 1.28 7.31 5.44 -0.04 -4.31 0.78 -7.35 0.19 0.22 -0.33 -0.24 > <PUBCHEM_SHAPE_SELFOVERLAP> 776.163 > <PUBCHEM_SHAPE_VOLUME> 218.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM044752: (chloromethyl)bis(4-fluorophenyl)methylsilane
