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Showing structure for #
102401880 -OEChem-10101916493D 46 46 0 1 0 0 0 0 0999 V2000 3.3406 3.4538 0.3264 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2332 -2.2507 0.0762 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0032 -1.3282 -1.8875 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2075 1.3690 -2.2330 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0152 1.4854 -1.6436 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8431 -0.8450 0.6663 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5978 0.5564 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6051 -1.7668 0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3746 1.2697 0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0408 -2.1023 -0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0303 -1.5062 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1805 2.6685 0.0664 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7780 -2.9535 -0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9710 3.3642 0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0591 -1.4707 -0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0669 -0.7929 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5906 0.4524 -0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4884 -1.4257 1.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5359 1.0651 0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4337 -0.8132 2.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9575 0.4322 1.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1705 1.1387 -1.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1304 -0.7075 1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4957 1.1643 0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4757 0.4826 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8776 -2.7079 1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -1.3250 1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4641 0.6900 0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5097 1.3468 1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8090 -1.1752 -1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7872 -2.6461 -1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8598 -1.6031 -1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2233 -2.5036 0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9388 -0.9099 0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0567 2.5951 -1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4392 -3.2547 -1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9844 -3.8769 -0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1132 3.5247 1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0562 2.7841 0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8323 4.3535 0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1993 4.3279 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1102 -2.4020 1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9506 2.0373 0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7644 -1.3069 3.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6934 0.9092 2.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9160 1.8311 -3.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 41 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 3 15 2 0 0 0 0 4 22 1 0 0 0 0 4 46 1 0 0 0 0 5 22 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 21 2 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 102401880 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 11 237 110 231 83 65 41 82 173 40 242 87 174 234 223 147 135 182 71 125 35 18 200 183 228 107 221 62 22 229 92 260 118 247 249 70 171 120 134 250 88 106 84 51 172 211 60 124 36 20 113 227 244 63 67 105 216 123 9 204 148 177 169 96 132 68 39 102 214 98 167 165 61 127 133 137 232 97 37 101 186 100 168 233 166 139 164 222 149 119 225 21 4 155 42 193 180 94 157 86 121 185 108 238 152 159 59 128 104 81 33 28 255 258 181 203 146 257 56 38 10 91 219 52 207 48 230 189 109 190 72 25 150 208 80 191 178 175 122 90 261 15 201 55 241 32 224 143 19 160 3 236 89 153 239 43 66 26 161 195 31 53 112 154 245 142 77 1 27 136 93 17 256 126 213 57 184 6 197 58 162 202 44 75 187 79 192 47 212 46 218 78 24 144 196 8 76 253 248 12 115 240 16 217 156 198 73 176 50 85 210 194 163 13 158 209 129 220 226 131 254 5 116 141 206 205 111 170 95 99 30 74 34 7 54 251 145 49 23 151 29 188 103 179 243 252 114 117 215 14 130 138 199 140 64 259 235 246 45 69 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.68 12 0.28 13 0.28 15 0.63 16 0.09 17 0.09 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 0.63 3 -0.57 4 -0.65 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.5 5 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 11 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 22 anion 5 6 7 8 9 10 hydrophobe 6 16 17 18 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 061A875800000002 > <PUBCHEM_MMFF94_ENERGY> 51.4212 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.772 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17967253091619128506 11640471 11 16917067711723040091 11725454 13 17389072600577961503 12156800 1 16189795603991934812 12539773 59 17414143934774950093 12553582 1 18341610365959472968 12596599 1 17632289095020567964 12633257 1 18336561438239003219 128993 33 18193836166052108120 13402501 40 18261667056698368108 13583140 156 18114457868814627435 14765038 42 18128831892300079896 14866123 147 14586726097616935195 15081414 286 18342743988591819754 15163728 17 14618280153177334705 151778 21 18266470965056055272 18219364 16 18410853222476886171 19930381 70 18341611568355098329 23419403 2 18261680268867083613 23559900 14 17530688684364628535 238 59 18049686768313768309 3472631 163 14979950324977960611 3524813 1 18187642449385409238 474 4 18202003187967822371 5048184 11 18126289889618991784 5081480 168 17487079781454066190 6287921 2 17826808219622897556 > <PUBCHEM_SHAPE_MULTIPOLES> 423.4 8.17 3.71 1.73 3.22 2.21 -0.33 0.17 2.65 3.36 -0.09 -2.33 0.04 1.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 855.8 > <PUBCHEM_SHAPE_VOLUME> 246.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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MOL
SDF
3D-SDF
PDB
SMILES
InChI
Structure for EE001451 (Mono-hydroxy-isononyl phthalate (OH-MiNP))
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3D Structure for EE001451 (Mono-hydroxy-isononyl phthalate (OH-MiNP))
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102401880 -OEChem-10101916493D 46 46 0 1 0 0 0 0 0999 V2000 3.3406 3.4538 0.3264 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2332 -2.2507 0.0762 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0032 -1.3282 -1.8875 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2075 1.3690 -2.2330 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0152 1.4854 -1.6436 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8431 -0.8450 0.6663 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5978 0.5564 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6051 -1.7668 0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3746 1.2697 0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0408 -2.1023 -0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0303 -1.5062 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1805 2.6685 0.0664 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7780 -2.9535 -0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9710 3.3642 0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0591 -1.4707 -0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0669 -0.7929 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5906 0.4524 -0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4884 -1.4257 1.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5359 1.0651 0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4337 -0.8132 2.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9575 0.4322 1.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1705 1.1387 -1.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1304 -0.7075 1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4957 1.1643 0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4757 0.4826 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8776 -2.7079 1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -1.3250 1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4641 0.6900 0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5097 1.3468 1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8090 -1.1752 -1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7872 -2.6461 -1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8598 -1.6031 -1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2233 -2.5036 0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9388 -0.9099 0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0567 2.5951 -1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4392 -3.2547 -1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9844 -3.8769 -0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1132 3.5247 1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0562 2.7841 0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8323 4.3535 0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1993 4.3279 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1102 -2.4020 1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9506 2.0373 0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7644 -1.3069 3.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6934 0.9092 2.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9160 1.8311 -3.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 41 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 3 15 2 0 0 0 0 4 22 1 0 0 0 0 4 46 1 0 0 0 0 5 22 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 21 2 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 102401880 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 11 237 110 231 83 65 41 82 173 40 242 87 174 234 223 147 135 182 71 125 35 18 200 183 228 107 221 62 22 229 92 260 118 247 249 70 171 120 134 250 88 106 84 51 172 211 60 124 36 20 113 227 244 63 67 105 216 123 9 204 148 177 169 96 132 68 39 102 214 98 167 165 61 127 133 137 232 97 37 101 186 100 168 233 166 139 164 222 149 119 225 21 4 155 42 193 180 94 157 86 121 185 108 238 152 159 59 128 104 81 33 28 255 258 181 203 146 257 56 38 10 91 219 52 207 48 230 189 109 190 72 25 150 208 80 191 178 175 122 90 261 15 201 55 241 32 224 143 19 160 3 236 89 153 239 43 66 26 161 195 31 53 112 154 245 142 77 1 27 136 93 17 256 126 213 57 184 6 197 58 162 202 44 75 187 79 192 47 212 46 218 78 24 144 196 8 76 253 248 12 115 240 16 217 156 198 73 176 50 85 210 194 163 13 158 209 129 220 226 131 254 5 116 141 206 205 111 170 95 99 30 74 34 7 54 251 145 49 23 151 29 188 103 179 243 252 114 117 215 14 130 138 199 140 64 259 235 246 45 69 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.68 12 0.28 13 0.28 15 0.63 16 0.09 17 0.09 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 0.63 3 -0.57 4 -0.65 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.5 5 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 11 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 22 anion 5 6 7 8 9 10 hydrophobe 6 16 17 18 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 061A875800000002 > <PUBCHEM_MMFF94_ENERGY> 51.4212 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.772 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17967253091619128506 11640471 11 16917067711723040091 11725454 13 17389072600577961503 12156800 1 16189795603991934812 12539773 59 17414143934774950093 12553582 1 18341610365959472968 12596599 1 17632289095020567964 12633257 1 18336561438239003219 128993 33 18193836166052108120 13402501 40 18261667056698368108 13583140 156 18114457868814627435 14765038 42 18128831892300079896 14866123 147 14586726097616935195 15081414 286 18342743988591819754 15163728 17 14618280153177334705 151778 21 18266470965056055272 18219364 16 18410853222476886171 19930381 70 18341611568355098329 23419403 2 18261680268867083613 23559900 14 17530688684364628535 238 59 18049686768313768309 3472631 163 14979950324977960611 3524813 1 18187642449385409238 474 4 18202003187967822371 5048184 11 18126289889618991784 5081480 168 17487079781454066190 6287921 2 17826808219622897556 > <PUBCHEM_SHAPE_MULTIPOLES> 423.4 8.17 3.71 1.73 3.22 2.21 -0.33 0.17 2.65 3.36 -0.09 -2.33 0.04 1.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 855.8 > <PUBCHEM_SHAPE_VOLUME> 246.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$