Mono-hydroxy-isodecyl phthalate (OH-MiDP) (Compound)

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ID	1502
Name	Mono-hydroxy-isodecyl phthalate (OH-MiDP)
Synonyms	MHiDP; Mono(hydroxy-isodecyl) phthalate; Mono(hydroxy-isodecyl) phthalates; 6-OH-MiDP; 6-OH-Mono-propyl-heptyl phthalate; Mono(2-propyl-6-hydroxy-heptyl) phthalate; Mono(4,5-dimethyl-7-hydroxyoctyl) phthalate; MHDMOP; OH-MPHP
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE001502 (Mono-hydroxy-isodecyl phthalate (OH-MiDP)) 3D Structure for EE001502 (Mono-hydroxy-isodecyl phthalate (OH-MiDP)) 131668311 -OEChem-10101916473D 49 49 0 1 0 0 0 0 0999 V2000 -0.4291 1.2285 0.0529 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3243 -3.2304 -1.4839 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3631 1.7384 -1.9884 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1658 -1.9724 1.2529 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9562 -1.7915 -1.0032 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8595 1.6436 0.7601 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0382 0.1768 1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 2.2663 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5398 -0.7603 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8192 1.7671 -0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7649 -2.1797 0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2235 3.7975 0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2562 -3.1836 -0.4071 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5913 4.3421 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4607 -4.5881 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4378 1.2785 -0.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6805 0.6883 -0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7248 -0.6396 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8184 1.4893 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9071 -1.1664 0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0008 0.9625 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0451 -0.3654 0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5531 -1.5015 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4873 2.1909 1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0887 -0.2031 1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7463 0.1527 2.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4607 1.9212 -0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0001 1.9077 0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8117 -0.7990 -0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4826 -0.3913 -0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6686 2.8250 -0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1561 1.2570 -1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4861 -2.1437 1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8187 -2.5426 1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4748 4.2017 -0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9666 4.1516 1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2069 -2.8237 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3635 3.9901 0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8666 4.0289 -1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5845 5.4362 -0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5150 -5.0039 0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8201 -5.2617 -0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1846 -4.5902 0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6767 -3.8429 -2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7966 2.5259 -0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9587 -2.2004 0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8869 1.5862 0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9659 -0.7757 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3921 -2.5703 1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 13 1 0 0 0 0 2 44 1 0 0 0 0 3 16 2 0 0 0 0 4 23 1 0 0 0 0 4 49 1 0 0 0 0 5 23 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 12 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 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 12 36 1 0 0 0 0 13 15 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 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 21 22 2 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131668311 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 295 115 108 140 257 151 141 238 92 37 133 253 149 211 258 150 275 64 216 132 117 298 281 166 221 265 287 167 185 61 252 73 142 267 219 62 83 232 107 120 214 250 125 3 103 171 22 179 38 72 294 163 45 254 262 225 82 145 89 17 195 263 139 67 277 182 177 21 2 84 68 8 245 203 206 291 54 256 228 237 86 58 264 71 77 244 53 190 269 173 181 106 226 80 172 56 169 9 218 156 231 300 276 88 55 207 137 297 236 87 30 240 210 100 76 134 212 143 170 104 75 184 251 168 16 271 268 98 127 90 60 255 296 126 91 183 223 78 205 94 97 121 123 74 274 278 29 66 199 241 293 191 157 159 222 243 81 270 4 208 299 79 247 5 198 285 118 110 70 33 95 15 23 284 50 128 283 114 63 124 93 187 234 272 28 192 289 136 48 200 40 112 180 146 229 193 279 111 175 155 209 99 260 153 25 24 101 215 27 288 194 224 26 51 32 196 43 160 41 188 18 11 47 246 204 259 220 7 20 186 202 39 52 36 239 213 230 165 227 65 162 10 248 201 286 102 130 96 189 14 233 113 42 105 57 273 135 109 154 266 138 129 242 122 302 197 249 46 119 6 158 59 164 44 85 69 176 34 217 261 280 301 19 290 131 174 235 35 31 12 144 152 282 147 161 116 13 178 148 292 49 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.43 10 0.28 13 0.28 16 0.63 17 0.09 18 0.09 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 0.63 3 -0.57 4 -0.65 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 49 0.5 5 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 14 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 23 anion 3 6 8 12 hydrophobe 3 7 9 11 hydrophobe 6 17 18 19 20 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 07D9195700000001 > <PUBCHEM_MMFF94_ENERGY> 51.5399 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.815 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 18047188841135808089 1100329 8 17836372549071629593 12107183 9 17982741775087265441 12788726 201 16825287933047021336 12892183 10 18337398248667015481 13402501 40 18266459797882915074 13533116 47 18343578547802796385 13757389 114 17471307617856038652 138480 1 18339079259890048298 13955234 65 18412547617493377064 14363568 33 18339377300640314394 14790565 3 18122345950290477784 15081414 286 18268429045141527866 151778 21 18342455975788719848 15848702 151 18129377103948663671 17804303 29 18191027803070097735 17859628 70 18411140229508533338 1813 80 16660646263203619245 18785283 64 18413108333852755458 19784866 170 18117840116763018729 21365058 27 18122359135850346756 23559900 14 18338514140555960856 314173 41 18266177219347113626 3421961 26 18340765932170082418 458136 41 18340203106776435520 5265222 85 18049736406037467044 6442390 28 18051130595033609808 9709674 26 18408603660663019747 > <PUBCHEM_SHAPE_MULTIPOLES> 443.98 9.54 5.5 1.11 5.83 1.86 -0.25 -2.76 1.5 -11.75 -0.55 0.1 0.14 1.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 890.82 > <PUBCHEM_SHAPE_VOLUME> 260.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description	Metabolite of mono-isodecyl phthalate (MiDP); secondary metabolite of di-isodecyl phthalate (DiDP). Metabolite of mono-propyl-heptyl phthalate (MPHP); secondary metabolite of di-propyl-heptyl phthalate (DPHP). Structure for 2-propyl-6-OH- is represented.
Classification	Compounds > Chemical entities > Organic compounds > Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
CAS number
PubChem ID
ChEBI ID
FooDB ID
HMDB ID

Chemical data

MolDBi data

IUPAC Name	2-{[(6-hydroxy-2-propylheptyl)oxy]carbonyl}benzoic acid
Traditional IUPAC Name	2-{[(6-hydroxy-2-propylheptyl)oxy]carbonyl}benzoic acid
Formula	C18H26O5
InChI	InChI=1S/C18H26O5/c1-3-7-14(9-6-8-13(2)19)12-23-18(22)16-11-5-4-10-15(16)17(20)21/h4-5,10-11,13-14,19H,3,6-9,12H2,1-2H3,(H,20,21)
InChI Key	KNDRVUYMYPIFIU-UHFFFAOYSA-N
Molecular weight	322.401
Exact mass	322.178023937
SMILES	CCCC(CCCC(C)O)COC(=O)C1=CC=CC=C1C(O)=O

ClassyFire Taxonomy

Description	belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
Kingdom	Organic compounds
Super Class	Benzenoids
Class	Benzene and substituted derivatives
Sub Class	Benzoic acids and derivatives
Direct Parent	Benzoic acid esters
Alternative Parents	Fatty alcohols Benzoic acids Benzoyl derivatives Dicarboxylic acids and derivatives Secondary alcohols Carboxylic acid esters Carboxylic acids Organic oxides Hydrocarbon derivatives

Publications with Mono-hydroxy-isodecyl phthalate (OH-MiDP)

ID	Title	First author	Authors	Year	Journal	Volume	Issue	Pages	PubMed ID	DOI	Study design	No. of Biomarkers	No. of Intake values	No. of Concentration values	No. of Reproducibility values	No. of Correlation values	No. of Metabolomic associations	No. of Microbiota associations	No. of Cancer associations

Biomarker data

Measurements of Mono-hydroxy-isodecyl phthalate (OH-MiDP) in biospecimens

Concentration values

ID	Parent ID	Depth	Subject group	Population	Country	Cohort	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Measurement size	Detected (nb)	Detected (%)	Detected only?	Arithmethic mean	Arithmethic SD	Geometric mean	Geometric SD	Min	Min (detected)	Percentile_05	Percentile_10	Percentile_25	Median	Percentile_75	Percentile_90	Percentile_95	Max	Interquartile range	Mean 95% CI lower	Mean 95% CI upper	GMean 95% CI lower	GMean 95% CI upper	Unit	Converted arithmetic mean	Converted geometric mean	Converted median	Converted unit	Adjustment type	Adjusted on	Regressed on	Expressed as	Publication

Reproducibility values

ID	Excretion ID	Subject group	Population	Country	Cohort	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Arithmetic mean	Geometric mean	Median	Unit	Adjusted on	Reproducibility size	ICC	ICC 95% CI lower	ICC 95% CI upper	CV% WS	CV% BS	VAR WS	VAR BS	Publication

Associations of Mono-hydroxy-isodecyl phthalate (OH-MiDP) with exposures

Correlation values

ID	Intake ID	Excretion ID	Subject group	Population	Country	Cohort	Intake Time definition	Intake Assessment method	Intake	Intake detail	Supplement intakes included?	Intake Arithmetic mean	Intake Geometric mean	Intake Median	Intake Unit	Intake Adjusted on	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Biomarker Arithmetic mean	Biomarker Geometric mean	Biomarker Median	Biomarker Unit	Biomarker Adjusted on	Correlation size	Correlation type	Correlation value	Correlation 95% CI lower	Correlation 95% CI upper	Correlation p-value	Significant?	Measurement adjustment	Deattenuated?	Covariates	Publication

Metabolomic associations

ID	Intake ID	Excretion ID	Subject group	Population	Country	Cohort	No. of subjects	Intake Assessment method	Intake	Intervention dose	Biospecimen	Analytical method	Biomarker	Structural identification	Feature selection	Area under curve	Sensitivity	Specificity	PLS-DA VIP	Beta coefficient	Beta coefficient p-value	ANOVA p-value	Publication

Microbiota associations

ID	Biomarker	Experimental evidence	Organism	Biospecimen	Antibiotic	Bacterial source	Substrate	Publication

Associations of Mono-hydroxy-isodecyl phthalate (OH-MiDP) with cancer risk

Cancer associations

ID	Excretion ID	Subject group	Population	Country	Cohort	No. of subjects	No. of cases	No. of controls	Biospecimen	Analytical method	Biomarker	Biomarker detail	Cancer	Study design	Publication

Exposure data

Measurements of Mono-hydroxy-isodecyl phthalate (OH-MiDP) exposures in populations

Intake values

ID	Parent ID	Depth	Subject group	Population	Country	Cohort	Intake Time definition	Intake assessment tool	Intake food coverage	Intake time coverage	Intake Assessment method	Intake	Intake detail	Food description	Supplement intakes included?	Measurement size	Detected (nb)	Detected (%)	Detected only?	Arithmethic mean	Arithmethic SD	Geometric mean	Geometric SD	Min	Min (detected)	Percentile_05	Percentile_10	Percentile_25	Median	Percentile_75	Percentile_90	Percentile_95	Max	Interquartile range	Mean 95% CI lower	Mean 95% CI upper	GMean 95% CI lower	GMean 95% CI upper	Unit	Converted arithmetic mean	Converted geometric mean	Converted median	Converted unit	Adjustment type	Adjusted on	Regressed on	Expressed as	Publication

Associations of Mono-hydroxy-isodecyl phthalate (OH-MiDP) exposures with biomarkers

Correlation values

ID	Intake ID	Excretion ID	Subject group	Population	Country	Cohort	Intake Time definition	Intake Assessment method	Intake	Intake detail	Supplement intakes included?	Intake Arithmetic mean	Intake Geometric mean	Intake Median	Intake Unit	Intake Adjusted on	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Biomarker Arithmetic mean	Biomarker Geometric mean	Biomarker Median	Biomarker Unit	Biomarker Adjusted on	Correlation size	Correlation type	Correlation value	Correlation 95% CI lower	Correlation 95% CI upper	Correlation p-value	Significant?	Measurement adjustment	Deattenuated?	Covariates	Publication