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Showing structure for #
7017 -OEChem-09042104453D 23 24 0 0 0 0 0 0 0999 V2000 0.8019 -2.2059 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6557 0.1933 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7905 0.1530 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4064 -0.9838 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3033 1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4872 0.1332 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4883 0.1346 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -0.9242 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6969 1.4896 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8815 0.0950 -1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8826 0.0963 1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4452 0.3125 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5792 0.0764 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7365 2.3583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9588 0.1470 -2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9608 0.1494 2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3964 -1.8326 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1994 2.4524 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4240 0.0795 -2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4260 0.0819 2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5303 0.3591 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6648 0.0465 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 -2.8992 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 7 11 2 0 0 0 0 7 16 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 10 13 2 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7017 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.53 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 20 0.15 21 0.15 22 0.15 23 0.45 4 0.08 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 donor 6 2 4 5 8 9 12 rings 6 3 6 7 10 11 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <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> 00001B6900000001 > <PUBCHEM_MMFF94_ENERGY> 41.0603 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18408041818747603660 10608611 8 17967245399411647229 107287 299 18187654608485355302 11031198 65 18334298677563218172 11471102 20 18409444769577491316 11578080 2 12542367324048046039 12236239 1 17775849012270350353 124424 183 17385994057939850336 12932764 1 17749106694691272475 13538477 17 17417804067587336351 13581323 91 15068621595477443169 14144814 61 17847062181378152817 14251717 144 18411978061510872102 14993402 34 17918274255248248044 15219456 202 17967249793094261605 15279307 12 17918272052062225607 15309172 13 18408888463996466618 15775835 57 17917997195445293448 16945 1 18410856542755351974 17844478 74 17967256386006373549 18175812 5 17676489474999212071 18186145 218 18343586269600145548 19049666 15 17605266273027206069 19422 9 17704075092227146631 200 152 18343575253240893029 20201158 50 18113617854757275371 20279233 1 17748543744906513211 204376 136 18265331892795531272 20645464 45 17530682113222719705 20645477 70 18337663114556910207 20715346 28 17821731666778072913 21639500 275 18340477980129864844 21730867 7 18333452045003967550 23236772 104 17775566455098992379 23402539 116 16732972155110822439 23559900 14 16515960377095414402 23728640 28 15165726743091534787 2748010 2 18193566785850969890 474 4 17629466751852203976 528886 8 18412259562499869296 57812782 119 17675919910785657265 63268167 104 18343579655223837592 77492 1 17703790318741867649 8272917 22 18199475363986433431 > <PUBCHEM_SHAPE_MULTIPOLES> 261.66 5.8 1.38 1.07 0.72 0.35 0 -0.58 0 -1.2 0 1 -0.05 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 571.161 > <PUBCHEM_SHAPE_VOLUME> 142.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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MOL
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3D-SDF
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InChI
Structure for EE001444 (2-Phenylphenol (2-PP))
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3D Structure for EE001444 (2-Phenylphenol (2-PP))
×
7017 -OEChem-09042104453D 23 24 0 0 0 0 0 0 0999 V2000 0.8019 -2.2059 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6557 0.1933 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7905 0.1530 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4064 -0.9838 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3033 1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4872 0.1332 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4883 0.1346 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -0.9242 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6969 1.4896 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8815 0.0950 -1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8826 0.0963 1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4452 0.3125 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5792 0.0764 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7365 2.3583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9588 0.1470 -2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9608 0.1494 2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3964 -1.8326 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1994 2.4524 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4240 0.0795 -2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4260 0.0819 2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5303 0.3591 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6648 0.0465 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 -2.8992 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 7 11 2 0 0 0 0 7 16 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 10 13 2 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7017 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.53 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 20 0.15 21 0.15 22 0.15 23 0.45 4 0.08 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 donor 6 2 4 5 8 9 12 rings 6 3 6 7 10 11 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <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> 00001B6900000001 > <PUBCHEM_MMFF94_ENERGY> 41.0603 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18408041818747603660 10608611 8 17967245399411647229 107287 299 18187654608485355302 11031198 65 18334298677563218172 11471102 20 18409444769577491316 11578080 2 12542367324048046039 12236239 1 17775849012270350353 124424 183 17385994057939850336 12932764 1 17749106694691272475 13538477 17 17417804067587336351 13581323 91 15068621595477443169 14144814 61 17847062181378152817 14251717 144 18411978061510872102 14993402 34 17918274255248248044 15219456 202 17967249793094261605 15279307 12 17918272052062225607 15309172 13 18408888463996466618 15775835 57 17917997195445293448 16945 1 18410856542755351974 17844478 74 17967256386006373549 18175812 5 17676489474999212071 18186145 218 18343586269600145548 19049666 15 17605266273027206069 19422 9 17704075092227146631 200 152 18343575253240893029 20201158 50 18113617854757275371 20279233 1 17748543744906513211 204376 136 18265331892795531272 20645464 45 17530682113222719705 20645477 70 18337663114556910207 20715346 28 17821731666778072913 21639500 275 18340477980129864844 21730867 7 18333452045003967550 23236772 104 17775566455098992379 23402539 116 16732972155110822439 23559900 14 16515960377095414402 23728640 28 15165726743091534787 2748010 2 18193566785850969890 474 4 17629466751852203976 528886 8 18412259562499869296 57812782 119 17675919910785657265 63268167 104 18343579655223837592 77492 1 17703790318741867649 8272917 22 18199475363986433431 > <PUBCHEM_SHAPE_MULTIPOLES> 261.66 5.8 1.38 1.07 0.72 0.35 0 -0.58 0 -1.2 0 1 -0.05 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 571.161 > <PUBCHEM_SHAPE_VOLUME> 142.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$