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 CHEM044851: [2-[(4-nitrophenyl)amino]ethyl]urea
7342344 -OEChem-10101916013D 28 28 0 0 0 0 0 0 0999 V2000 -4.8834 1.0119 1.0913 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9327 1.1515 0.7710 O 0 5 0 0 0 0 0 0 0 0 0 0 5.1365 -1.0015 0.3942 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0153 -0.2416 -0.8617 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9054 -0.4342 -0.4470 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4439 0.0437 0.4417 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.1373 -1.2586 1.3162 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8816 0.8961 -0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2904 0.5563 -1.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3550 -0.1698 -0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9207 1.0498 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1439 -1.3193 -0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0643 -0.0294 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2755 1.1200 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4986 -1.2490 -0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6577 -0.1260 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9280 1.3056 0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4997 1.6809 -1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9098 1.4597 -1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2781 0.1506 -2.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3877 -1.1492 -1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3433 1.9680 -0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.2757 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7750 -1.4128 -0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6823 2.0869 0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0826 -2.1646 -0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9402 -2.1894 0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7031 -1.1913 2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 21 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 24 1 0 0 0 0 6 13 1 0 0 0 0 7 16 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 11 22 1 0 0 0 0 12 15 2 0 0 0 0 12 23 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 M CHG 2 2 -1 6 1 M END > <PUBCHEM_COMPOUND_CID> 7342344 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 10 14 4 17 7 9 5 12 15 13 6 16 8 2 3 18 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.57 10 0.1 11 -0.15 12 -0.15 13 0.13 14 -0.15 15 -0.15 16 0.69 2 -0.52 21 0.4 22 0.15 23 0.15 24 0.37 25 0.15 26 0.15 27 0.37 28 0.37 3 -0.52 4 -0.87 5 -0.73 6 0.91 7 -0.8 8 0.37 9 0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 1 7 donor 6 10 11 12 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0070090800000001 > <PUBCHEM_MMFF94_ENERGY> 44.2201 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.804 > <PUBCHEM_SHAPE_FINGERPRINT> 10354089 29 17917997182776337977 10912923 1 17203315737055242390 11046707 91 15285356224038642709 11401426 45 8718822098561994164 13237642 15 18260826011902021745 14252887 29 18411420575061825990 17834072 33 14707213218717998598 17834072 8 10519989283311056152 18785283 64 18116436040688850548 20279233 1 18113334190022425311 20281389 69 15769776836295208403 20645477 70 18126266576604977479 231179 274 12103844561856124356 23402539 116 13407069280426522175 23557571 272 17313653833489423669 26918003 58 18334295358081031729 270888 7 14260532153938476171 29717793 49 13912319075482989971 49783359 22 17603583028247112603 5104073 3 18264479599290193296 542803 24 16917065576981622396 602551 16 17168147870451999531 7495541 125 17313104172375929084 > <PUBCHEM_SHAPE_MULTIPOLES> 291.74 11.85 1.32 1.08 4.44 0.1 0.02 0.9 5.04 -0.3 0.08 1.15 -0.02 0.78 > <PUBCHEM_SHAPE_SELFOVERLAP> 597.367 > <PUBCHEM_SHAPE_VOLUME> 168.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM044851: [2-[(4-nitrophenyl)amino]ethyl]urea