Mono-carboxy-isononyl phthalate (cx-MiNP) (Compound)

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ID	1465
Name	Mono-carboxy-isononyl phthalate (cx-MiNP)
Synonyms	Mono(carboxy-isononyl) phthalate; Mono(carboxy-isononyl) phthalates; MCINP; MCNP; 7-cx-MiNP; 7-Carboxy-(mono-methyl-heptyl) phthalate; Mono(4-methyl-7-carboxyheptyl) phthalate; Mono(4-methyl-7-carboxy-heptyl) phthalate; 7-cx-MMeHP; 7cx-MMeHP
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE001465 (Mono-carboxy-isononyl phthalate (cx-MiNP)) 3D Structure for EE001465 (Mono-carboxy-isononyl phthalate (cx-MiNP)) 91564342 -OEChem-10091902193D 45 45 0 1 0 0 0 0 0999 V2000 1.4569 -1.6788 0.2089 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8669 3.4709 -0.3367 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9263 2.9119 0.7025 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3955 -2.1078 -0.9560 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1754 1.9166 -0.8511 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8900 0.0369 -1.9106 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8451 -2.3733 0.6182 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4411 -2.2051 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8276 -1.2947 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4056 -3.2052 0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3581 0.1411 0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4365 -3.7578 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3858 1.1556 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9746 -2.9831 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9563 2.5784 0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6858 -1.3696 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0733 0.0145 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3066 1.1118 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2296 0.2059 0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6961 2.4006 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6193 1.4948 1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8525 2.5921 0.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0938 0.9444 -1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7582 -2.2643 1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5067 -2.2921 -1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0640 -1.2016 0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9915 -1.4327 -0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8004 -1.4405 0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3382 -3.0945 1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.2328 0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4136 0.3390 -0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1772 0.2881 1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4574 -3.9619 -0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8612 -4.5494 0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4623 -3.8300 0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3467 0.9906 0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5209 1.0418 -1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9210 -3.1183 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6699 -3.7246 0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5942 4.3970 -0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8351 -0.6410 1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1284 3.2774 -0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5199 1.6440 1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1578 3.5957 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6385 1.7956 -1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 15 1 0 0 0 0 2 40 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 23 1 0 0 0 0 5 45 1 0 0 0 0 6 23 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 14 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 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 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 41 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 91564342 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 159 247 206 217 223 189 44 254 95 198 194 238 110 168 58 85 120 137 134 123 235 142 23 128 213 109 166 148 239 203 226 152 83 21 69 151 190 77 215 39 197 225 167 50 165 89 46 107 158 29 196 161 214 126 12 212 127 87 220 191 64 186 70 133 246 65 169 113 104 149 249 108 80 172 245 241 116 68 94 216 92 41 75 119 251 209 141 76 228 55 33 16 162 173 93 24 154 176 11 101 103 210 144 195 62 59 146 243 14 20 188 35 43 27 143 60 224 138 52 205 219 2 25 157 175 10 118 114 111 78 150 48 156 6 79 211 155 222 147 250 90 231 36 174 145 4 163 105 30 124 13 57 73 102 229 135 234 9 98 237 202 28 201 112 221 99 63 227 61 160 32 185 22 170 153 183 130 5 82 171 18 7 8 97 53 72 164 180 49 218 117 31 45 230 34 129 71 193 179 3 56 67 242 199 248 121 200 192 232 139 15 84 131 17 177 86 26 125 233 252 115 207 236 37 106 88 132 208 204 187 244 81 51 74 253 19 140 38 100 40 47 178 184 122 181 240 54 96 182 66 42 136 91 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.43 13 0.06 14 0.28 15 0.66 16 0.63 17 0.09 18 0.09 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 0.63 3 -0.57 4 -0.57 40 0.5 41 0.15 42 0.15 43 0.15 44 0.15 45 0.5 5 -0.65 6 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 12 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 2 3 15 anion 3 5 6 23 anion 3 7 8 10 hydrophobe 3 9 11 13 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> 1 > <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> 0575293600000001 > <PUBCHEM_MMFF94_ENERGY> 50.3178 > <PUBCHEM_FEATURE_SELFOVERLAP> 56.017 > <PUBCHEM_SHAPE_FINGERPRINT> 10670039 82 18120108422599921996 10708813 3 18337958865972893769 1100329 8 18194399987836612562 11370993 70 18411415098857210865 11725454 13 17273412996666715114 12107183 9 18262502703306386306 12633257 1 18263067843476499336 12788726 201 17974862970682264037 12925494 130 17832432999779973713 12978246 48 18335425720190006217 13140716 1 18336539439495822074 13965767 371 17968650502283724923 14081887 123 18268711786827551017 14178342 30 18334577979391822597 14251764 38 18410571824872572185 14790565 3 18120098544623858580 15003188 8 18188481385674917237 15256400 18 18337672018013259634 17093844 170 18265331707710952424 20398071 114 18411413986713934329 22113638 7 17404303391906724983 22749437 52 18410014351266223299 23559900 14 18272371923892616184 3117164 225 18336531738862093138 5895379 119 18189064251333232636 6328613 192 18187650271359735764 653340 110 18338794619374650065 7064713 232 18334572455895334644 9709674 26 18413393137497491039 > <PUBCHEM_SHAPE_MULTIPOLES> 438.11 10.11 4.99 1.03 1.97 0.05 0.21 5.51 -2.37 5.43 -0.41 -0.68 0.11 1.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 889.432 > <PUBCHEM_SHAPE_VOLUME> 253.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description	Metabolite of mono-isononyl phthalate (MiNP); secondary metabolite of di-isononyl phthalate (DiNP). Structure for 4-methyl-7-carboxy- 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-{[(7-carboxy-4-methylheptyl)oxy]carbonyl}benzoic acid
Traditional IUPAC Name	2-{[(7-carboxy-4-methylheptyl)oxy]carbonyl}benzoic acid
Formula	C17H22O6
InChI	InChI=1S/C17H22O6/c1-12(6-4-10-15(18)19)7-5-11-23-17(22)14-9-3-2-8-13(14)16(20)21/h2-3,8-9,12H,4-7,10-11H2,1H3,(H,18,19)(H,20,21)
InChI Key	IGGGGTKTEAEHSG-UHFFFAOYSA-N
Molecular weight	322.357
Exact mass	322.141638428
SMILES	CC(CCCOC(=O)C1=CC=CC=C1C(O)=O)CCCC(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	Benzoic acids Medium-chain fatty acids Benzoyl derivatives Branched fatty acids Carboxylic acid esters Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds

Publications with Mono-carboxy-isononyl phthalate (cx-MiNP)

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-carboxy-isononyl phthalate (cx-MiNP) 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-carboxy-isononyl phthalate (cx-MiNP) 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-carboxy-isononyl phthalate (cx-MiNP) 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-carboxy-isononyl phthalate (cx-MiNP) 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-carboxy-isononyl phthalate (cx-MiNP) 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