Biomarker data
Biomarkers
Microbial metabolites
Concentrations
Reproducibility
Correlations with exposures
Candidates from metabolomics
Associations with microbiota
Associations with cancer risk
Classifications
Compounds
Foods
Cancers
Biospecimens
Analytical methods
Cohorts
Publications
Structure search
Downloads
About
What is Exposome-Explorer?
Database statistics
Database releases
Related databases
Useful references
Credits and citing
Contact us
Showing structure for #
22610618 -OEChem-10101916473D 33 33 0 0 0 0 0 0 0999 V2000 0.7574 -1.0159 -0.2292 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3853 -2.2954 1.3059 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0263 2.4034 -0.1303 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0215 1.3296 1.8726 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3307 0.3931 -0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0895 -1.1077 -0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9697 -1.6870 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7083 0.6417 0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4181 0.9549 -1.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5420 -0.6467 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3481 -1.4201 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5944 0.7402 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6252 -1.3341 -0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7299 1.4397 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7606 -0.6345 -0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8131 0.7523 -0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4797 1.4865 0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4071 0.9434 -0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0128 -1.6690 -0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8340 -1.2548 -1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8593 -2.7517 -0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1862 -1.6000 1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9848 1.6909 1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 0.4376 1.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5599 0.0242 1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1519 0.8035 -2.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5490 2.0302 -1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3805 0.4638 -1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5964 -2.4145 -0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7876 2.5201 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6040 -1.1697 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6976 1.2968 -1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7788 2.8979 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 11 2 0 0 0 0 3 17 1 0 0 0 0 3 33 1 0 0 0 0 4 17 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 22610618 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 12 21 63 56 15 46 40 59 22 16 26 7 8 28 19 27 43 14 35 51 3 53 50 39 58 6 11 52 41 67 47 45 36 33 24 31 2 69 5 29 4 68 66 32 38 65 55 17 20 18 54 13 10 44 34 62 30 23 37 9 60 25 57 48 42 49 61 64 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.43 10 0.09 11 0.63 12 0.09 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.63 2 -0.57 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.5 4 -0.57 7 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 17 anion 3 5 8 9 hydrophobe 6 10 12 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 015902BA00000001 > <PUBCHEM_MMFF94_ENERGY> 45.1598 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.504 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18409176527975470012 11132069 177 18412819175174050128 13583140 156 15936697063582953048 14250199 8 18195255407856700598 14251745 187 18341319093566150945 14790565 3 17984143648265768889 16945 1 18338234972198403211 17959699 21 18190175694369821957 1813 80 13542459869500686394 18186145 218 18188772738627872894 192875 21 18262512598963334666 19765921 60 18187078421506362739 20645476 183 17749389320940822994 20715895 44 17752466682114878445 23382010 3 18261385667853131183 23402539 116 18342163471716022174 23557571 272 18059866081545184574 23559900 14 18270110194157383562 2748010 2 17618498130926498899 3323516 105 18202275944107804289 353137 74 18265894657595717609 4028521 119 18410297999501693278 474 4 18040437659405540390 5262128 65 17702402683965785700 526903 126 18410858750231496160 537710 114 18413106147651013853 6992083 37 16827559510710929547 84936 31 15265624456795966490 9981440 41 18261673774723727122 > <PUBCHEM_SHAPE_MULTIPOLES> 326.37 7.32 2.2 1.24 3.68 0.05 -0.19 -1.15 3.33 -0.16 -0.4 0.52 -0.17 -0.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 669.744 > <PUBCHEM_SHAPE_VOLUME> 188.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
Structure for EE001519 (Mono-isopentyl phthalate (MiPP))
×
3D Structure for EE001519 (Mono-isopentyl phthalate (MiPP))
×
22610618 -OEChem-10101916473D 33 33 0 0 0 0 0 0 0999 V2000 0.7574 -1.0159 -0.2292 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3853 -2.2954 1.3059 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0263 2.4034 -0.1303 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0215 1.3296 1.8726 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3307 0.3931 -0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0895 -1.1077 -0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9697 -1.6870 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7083 0.6417 0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4181 0.9549 -1.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5420 -0.6467 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3481 -1.4201 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5944 0.7402 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6252 -1.3341 -0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7299 1.4397 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7606 -0.6345 -0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8131 0.7523 -0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4797 1.4865 0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4071 0.9434 -0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0128 -1.6690 -0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8340 -1.2548 -1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8593 -2.7517 -0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1862 -1.6000 1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9848 1.6909 1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 0.4376 1.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5599 0.0242 1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1519 0.8035 -2.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5490 2.0302 -1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3805 0.4638 -1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5964 -2.4145 -0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7876 2.5201 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6040 -1.1697 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6976 1.2968 -1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7788 2.8979 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 11 2 0 0 0 0 3 17 1 0 0 0 0 3 33 1 0 0 0 0 4 17 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 22610618 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 12 21 63 56 15 46 40 59 22 16 26 7 8 28 19 27 43 14 35 51 3 53 50 39 58 6 11 52 41 67 47 45 36 33 24 31 2 69 5 29 4 68 66 32 38 65 55 17 20 18 54 13 10 44 34 62 30 23 37 9 60 25 57 48 42 49 61 64 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.43 10 0.09 11 0.63 12 0.09 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.63 2 -0.57 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.5 4 -0.57 7 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 17 anion 3 5 8 9 hydrophobe 6 10 12 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 015902BA00000001 > <PUBCHEM_MMFF94_ENERGY> 45.1598 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.504 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18409176527975470012 11132069 177 18412819175174050128 13583140 156 15936697063582953048 14250199 8 18195255407856700598 14251745 187 18341319093566150945 14790565 3 17984143648265768889 16945 1 18338234972198403211 17959699 21 18190175694369821957 1813 80 13542459869500686394 18186145 218 18188772738627872894 192875 21 18262512598963334666 19765921 60 18187078421506362739 20645476 183 17749389320940822994 20715895 44 17752466682114878445 23382010 3 18261385667853131183 23402539 116 18342163471716022174 23557571 272 18059866081545184574 23559900 14 18270110194157383562 2748010 2 17618498130926498899 3323516 105 18202275944107804289 353137 74 18265894657595717609 4028521 119 18410297999501693278 474 4 18040437659405540390 5262128 65 17702402683965785700 526903 126 18410858750231496160 537710 114 18413106147651013853 6992083 37 16827559510710929547 84936 31 15265624456795966490 9981440 41 18261673774723727122 > <PUBCHEM_SHAPE_MULTIPOLES> 326.37 7.32 2.2 1.24 3.68 0.05 -0.19 -1.15 3.33 -0.16 -0.4 0.52 -0.17 -0.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 669.744 > <PUBCHEM_SHAPE_VOLUME> 188.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$