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 CHEM010635: Urea, N,N''-(4-methyl-1,3-phenylene)bis[N',N'-dimethyl-
87146 -OEChem-10091913053D 39 39 0 0 0 0 0 0 0999 V2000 2.3534 -1.7555 0.9048 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0174 0.8087 0.8753 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5095 0.2568 -0.2608 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2334 -0.5102 0.1750 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3828 -1.1886 -0.0536 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4558 -1.1540 -0.2712 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2150 0.7680 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9893 2.1442 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1419 0.3883 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1410 -0.1169 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3105 2.6354 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3846 1.7506 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1202 3.1158 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0194 -0.9571 0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5885 -0.1951 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0836 -2.3814 0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1786 -0.2469 -0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9057 -1.0160 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9548 -2.3462 -0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2798 -1.1919 -0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5041 3.7049 0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3712 2.1903 0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2022 0.9387 -0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8551 2.9374 0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6084 3.0373 -1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7771 4.1505 -0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9832 -1.4913 0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9384 -2.0756 1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4314 -2.9431 -0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4286 -3.0204 1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3604 0.6482 -0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 0.0228 -1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1373 -0.6960 -1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3266 -1.8964 0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2893 -0.9449 -1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1991 -0.1206 0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7428 -2.7879 -1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6370 -3.0707 -0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1116 -2.0936 -1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 15 2 0 0 0 0 3 7 1 0 0 0 0 3 14 1 0 0 0 0 3 23 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 4 27 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 20 1 0 0 0 0 11 12 2 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 87146 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 17 5 10 12 3 20 11 21 28 6 23 8 13 14 18 7 27 26 19 22 9 24 4 25 16 1 15 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 0.14 14 0.69 15 0.69 16 0.3 17 0.3 18 0.3 19 0.3 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.37 27 0.37 3 -0.55 4 -0.55 5 -0.66 6 -0.66 7 0.12 8 -0.14 9 0.12 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 6 7 8 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 4 > <PUBCHEM_CONFORMER_ID> 0001546A00000002 > <PUBCHEM_MMFF94_ENERGY> 66.0495 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 11046707 91 18343018874376502891 11265709 11 18410856546776038705 11806522 49 18408324389194221388 12107183 9 18269846333173662425 12553582 1 18336536149313613627 12841375 25 18409165510898876836 13009979 54 18059308620665521273 13167823 11 18341331201643460551 13533116 47 18269272538332489539 13862211 1 18409448063997112650 13955234 65 18124879216079366033 14178000 29 18412825785234233310 14178342 30 17773048470518738193 14251764 30 17632025143996098262 14576447 43 18408324384920379102 14767858 380 18188505656977679932 14787075 74 18260835903939568202 15042514 8 18123469376153148380 15342816 4 18337680715781093742 15352361 1 18410573967998364978 15442244 35 18412829109818781073 17492 89 18195243554227355623 1813 80 18339654364379280748 18186145 218 17313098700756223385 18222031 100 18342166778492556819 19141452 34 18271811160003760457 200 152 18186804651595212954 20281475 54 18411139125580722740 20388580 30 18408606976430448204 20645477 70 18189892187926015571 21267235 1 18411709802728883779 221490 88 18190747637810836923 22950370 63 18411141311871985750 23402539 116 18339640040473528471 23557571 272 18057615257142457284 23559900 14 18338791333993746009 23622692 118 18201431532642784191 25147074 1 18269294450797477281 2871803 45 18040997315414470738 3004659 81 17967532329545547138 314194 84 18335990817437288442 335352 9 18411418376661179757 3421961 26 18411697733406526024 351380 3 18410011031220164875 465052 167 18341618139402119903 5104073 3 18058459854045458843 559249 180 18339922620058687387 7364860 26 18339924938935150720 76465 3 18410571773243300207 7970288 3 18410852135972272166 8863177 126 17897459504467511939 9709674 26 18118685658933014211 > <PUBCHEM_SHAPE_MULTIPOLES> 359.35 11.42 3.06 0.78 3.68 1.33 0.03 -9.82 0.94 -1.68 0.11 0 -0.17 -1.24 > <PUBCHEM_SHAPE_SELFOVERLAP> 728.732 > <PUBCHEM_SHAPE_VOLUME> 210.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM010635: Urea, N,N''-(4-methyl-1,3-phenylene)bis[N',N'-dimethyl-
