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Showing structure for #
8560 -OEChem-09292113383D 32 32 0 0 0 0 0 0 0999 V2000 2.2137 -0.4472 -0.1082 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2374 -0.4728 -0.2282 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6173 -0.8057 1.5110 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0951 0.2990 1.9359 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5087 1.1305 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8642 1.3672 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3572 2.1026 -0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3884 2.5759 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8328 3.3113 -0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5398 3.5478 -0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0866 -0.1218 0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7763 0.3716 0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8748 -1.6623 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1460 -1.4982 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0723 -1.8414 -0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5318 -2.3090 -1.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3259 -1.9244 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3101 -3.6231 -1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4327 1.9567 -0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4564 2.7722 -0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4934 4.0698 -1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9479 4.4892 -1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1912 -2.5054 0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1544 -1.6142 1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0436 -1.0349 0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6662 -2.1170 0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9038 -1.9114 -1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0257 -1.7911 -1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1547 -2.0566 -0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5476 -1.8622 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6168 -4.1567 -2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8228 -4.1867 -0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 17 2 0 0 0 0 15 27 1 0 0 0 0 16 18 2 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8560 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 25 22 10 3 18 46 36 4 29 30 8 12 40 21 9 32 53 26 50 7 23 43 41 27 2 24 39 13 5 35 6 52 33 51 31 49 38 11 48 44 37 15 20 34 42 16 47 17 28 14 45 19 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.43 10 -0.15 11 0.63 12 0.63 13 0.42 14 0.42 15 -0.29 16 -0.29 17 -0.3 18 -0.3 19 0.15 2 -0.43 20 0.15 21 0.15 22 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 4 -0.57 5 0.09 6 0.09 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 17 hydrophobe 1 18 hydrophobe 1 3 acceptor 1 4 acceptor 6 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 0000217000000001 > <PUBCHEM_MMFF94_ENERGY> 46.2159 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.373 > <PUBCHEM_SHAPE_FINGERPRINT> 11069576 57 17481404394147027551 11578080 2 17916289706129066297 12553582 1 18333727996674387267 13009979 54 17987532548754128379 13083527 12 18119502557259432320 13931106 250 18121480376418569223 14863182 85 17550656051463282019 15669948 3 17827357674999655920 17539 30 18265603304036003333 18927931 339 18118413847880853498 19141452 34 18271532978929323395 20028762 73 18127687124955398661 20388580 30 18197774612492626815 20602899 9 17695615269617206105 20645477 70 17830719208732904583 20671657 53 18338796826951196351 21421566 26 18339929203647440446 21452121 199 18266443477022254746 23402539 116 17896327922313310362 23419403 2 17111219616837671761 23557571 272 18126288541478762924 23559900 14 17761209922245383322 23598288 3 18044396940610521092 2748010 2 18260546701853241520 3060560 45 17253697791134644581 4280585 95 18337094744513120426 531348 171 17831873352503226918 > <PUBCHEM_SHAPE_MULTIPOLES> 346.95 6.95 4.71 1.17 6.36 1.51 0.32 -10.34 -1.45 -1.72 -2.33 -0.61 -0.14 -1.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 713.281 > <PUBCHEM_SHAPE_VOLUME> 199.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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MOL
SDF
3D-SDF
PDB
SMILES
InChI
Structure for EE001523 (Diallyl phthalate (DAP))
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3D Structure for EE001523 (Diallyl phthalate (DAP))
×
8560 -OEChem-09292113383D 32 32 0 0 0 0 0 0 0999 V2000 2.2137 -0.4472 -0.1082 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2374 -0.4728 -0.2282 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6173 -0.8057 1.5110 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0951 0.2990 1.9359 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5087 1.1305 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8642 1.3672 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3572 2.1026 -0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3884 2.5759 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8328 3.3113 -0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5398 3.5478 -0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0866 -0.1218 0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7763 0.3716 0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8748 -1.6623 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1460 -1.4982 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0723 -1.8414 -0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5318 -2.3090 -1.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3259 -1.9244 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3101 -3.6231 -1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4327 1.9567 -0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4564 2.7722 -0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4934 4.0698 -1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9479 4.4892 -1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1912 -2.5054 0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1544 -1.6142 1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0436 -1.0349 0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6662 -2.1170 0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9038 -1.9114 -1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0257 -1.7911 -1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1547 -2.0566 -0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5476 -1.8622 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6168 -4.1567 -2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8228 -4.1867 -0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 17 2 0 0 0 0 15 27 1 0 0 0 0 16 18 2 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8560 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 25 22 10 3 18 46 36 4 29 30 8 12 40 21 9 32 53 26 50 7 23 43 41 27 2 24 39 13 5 35 6 52 33 51 31 49 38 11 48 44 37 15 20 34 42 16 47 17 28 14 45 19 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.43 10 -0.15 11 0.63 12 0.63 13 0.42 14 0.42 15 -0.29 16 -0.29 17 -0.3 18 -0.3 19 0.15 2 -0.43 20 0.15 21 0.15 22 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 4 -0.57 5 0.09 6 0.09 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 17 hydrophobe 1 18 hydrophobe 1 3 acceptor 1 4 acceptor 6 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 0000217000000001 > <PUBCHEM_MMFF94_ENERGY> 46.2159 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.373 > <PUBCHEM_SHAPE_FINGERPRINT> 11069576 57 17481404394147027551 11578080 2 17916289706129066297 12553582 1 18333727996674387267 13009979 54 17987532548754128379 13083527 12 18119502557259432320 13931106 250 18121480376418569223 14863182 85 17550656051463282019 15669948 3 17827357674999655920 17539 30 18265603304036003333 18927931 339 18118413847880853498 19141452 34 18271532978929323395 20028762 73 18127687124955398661 20388580 30 18197774612492626815 20602899 9 17695615269617206105 20645477 70 17830719208732904583 20671657 53 18338796826951196351 21421566 26 18339929203647440446 21452121 199 18266443477022254746 23402539 116 17896327922313310362 23419403 2 17111219616837671761 23557571 272 18126288541478762924 23559900 14 17761209922245383322 23598288 3 18044396940610521092 2748010 2 18260546701853241520 3060560 45 17253697791134644581 4280585 95 18337094744513120426 531348 171 17831873352503226918 > <PUBCHEM_SHAPE_MULTIPOLES> 346.95 6.95 4.71 1.17 6.36 1.51 0.32 -10.34 -1.45 -1.72 -2.33 -0.61 -0.14 -1.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 713.281 > <PUBCHEM_SHAPE_VOLUME> 199.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$