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 CHEM017505: 4-Anilinophenol
31208 -OEChem-09042104453D 25 26 0 0 0 0 0 0 0999 V2000 4.7822 -0.8485 -0.0757 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4245 1.1038 -0.0072 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8940 0.6089 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6831 0.4679 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9269 1.3506 0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1708 -0.6241 -0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7882 1.0794 -0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8227 -0.7724 0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2328 0.8608 0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4768 -1.1139 -0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5078 -0.3714 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0328 0.4504 -0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0674 -1.4013 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1725 -0.7900 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4806 2.1184 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7253 2.3118 1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3919 -1.2137 -1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6920 2.0453 -1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 -1.2618 1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0271 1.4488 0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6858 -2.0721 -1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8933 0.9264 -0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1775 -2.3647 1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1419 -1.2792 0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3650 -0.2068 0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 15 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 6 10 2 0 0 0 0 6 17 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 13 2 0 0 0 0 8 19 1 0 0 0 0 9 11 2 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 12 14 2 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 31208 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 3 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.53 10 -0.15 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 0.4 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.6 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.45 3 0.1 4 0.1 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 donor 1 2 cation 1 2 donor 6 3 5 6 9 10 11 rings 6 4 7 8 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 000079E800000002 > <PUBCHEM_MMFF94_ENERGY> 52.3427 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18410569600206626433 10751810 167 16950567687922046601 11471102 20 18273493490056326084 11543360 7 17313397750585992156 11615757 297 17275387628875768209 12032990 46 18411140246524787609 124424 183 18409446977180014890 12500047 106 18114456773755579223 13296908 3 18409449210700171905 14252887 29 17346322562129652094 14386348 63 18411140233734883255 14993402 34 15574715806900293994 15219456 202 18412260670385335617 15242439 84 18408599236793729893 15309172 13 17346882247306613367 15375358 24 18411695491517785535 15653759 3 18334012808745162737 18175812 5 18410854377838770412 18186145 218 17822284704284702133 19141452 34 18269561692911796003 1986462 14 18186238429150862837 200 152 17704066296519064189 20201158 50 18412827971240847979 20279233 1 18411703183756837391 20528008 55 18343017817693274183 20645476 183 15647055997070371451 20645477 56 18114460051259153717 20645477 70 18202280281993203070 21119208 17 16081088177448030863 221490 88 18263933300745370146 22485316 2 18260264144486126330 23402539 116 17967525753375162629 23403322 49 18409168779290056195 23557571 272 18187081715719957285 23559900 14 18335134285231459304 26918003 58 18202563973352210875 474 4 15552732249008698618 4921388 177 16081665447165354603 5104073 3 18412544318594328473 57812782 119 18411135848615303147 69090 78 18342734148347244407 7364860 26 18118409672376265005 74978 22 15647345194239848617 77492 1 15841833369370744689 8809292 202 18334018314919870019 9709674 26 18262801911854700427 > <PUBCHEM_SHAPE_MULTIPOLES> 277.26 8.63 1.41 0.82 0.62 0 0.01 -1.75 -0.15 -0.05 0.07 -0.1 -0.04 0.91 > <PUBCHEM_SHAPE_SELFOVERLAP> 595.869 > <PUBCHEM_SHAPE_VOLUME> 152.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM017505: 4-Anilinophenol
