Mono-n-octyl phthalate (MnOP) (Compound)

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ID	1452
Name	Mono-n-octyl phthalate (MnOP)
Synonyms	Mono-n-octyl phthalate; Monooctyl phthalate; Mono-octyl phthalate; MOP; MnOP
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE001452 (Mono-n-octyl phthalate (MnOP)) 3D Structure for EE001452 (Mono-n-octyl phthalate (MnOP)) 79362 -OEChem-10091902193D 42 42 0 0 0 0 0 0 0999 V2000 -0.5793 -0.2504 -0.3459 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8287 1.0995 -1.7303 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0769 2.2131 0.6199 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8057 2.3022 0.6405 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3136 -0.3529 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6694 0.2420 -0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1286 0.3279 -0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8486 -0.3888 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8026 -0.2882 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1665 0.2908 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6193 0.3541 -0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3378 -0.3057 0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7368 0.2182 -0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9111 -0.4907 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9112 0.1985 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0024 -1.8730 -0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0025 -0.4949 0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0937 -2.5663 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0937 -1.8773 0.7254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8442 1.6420 0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3098 -1.4231 -0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1899 -0.2730 1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6536 1.3205 -0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8156 0.1243 -1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2364 0.2331 -1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1334 1.3993 -0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9011 -1.4587 0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6862 -0.3024 1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7997 -1.3676 -0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6782 -0.1812 0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3459 0.1858 -0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1078 1.3639 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5919 1.4291 -0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7061 0.2061 -1.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2041 -0.1856 1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2695 0.1933 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4443 -1.3734 0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2324 -2.4230 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7916 0.0100 1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1648 -3.6426 -0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9418 -2.4180 1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0229 3.1845 0.7455 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 13 2 0 0 0 0 3 20 1 0 0 0 0 3 42 1 0 0 0 0 4 20 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 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 10 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 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 79362 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 46 12 19 15 45 99 5 105 109 126 34 115 122 23 21 47 8 98 112 62 91 58 65 88 82 119 125 36 25 100 22 89 63 56 66 120 73 11 13 69 124 130 104 26 90 68 87 93 32 78 52 39 70 85 92 121 41 60 40 64 37 9 42 57 108 31 6 103 10 96 27 110 71 75 95 116 51 102 16 38 17 7 106 53 2 132 30 4 20 133 81 113 29 43 59 33 61 48 50 72 84 3 14 76 127 118 49 117 79 55 131 67 128 28 111 107 18 94 97 101 80 44 114 77 35 86 24 83 74 54 129 123 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.43 11 0.28 13 0.63 14 0.09 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.63 3 -0.65 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 12 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 20 anion 3 5 7 9 hydrophobe 3 6 8 10 hydrophobe 6 14 15 16 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 0001360200000001 > <PUBCHEM_MMFF94_ENERGY> 39.0727 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.669 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17989205975845248218 10299344 5 18186803591613919146 10411042 1 18053662757992101879 11315181 36 18261111893689264445 12091667 2 17774999094493629108 12596602 18 18410011040210610856 12616971 3 17313395525792946196 13073987 5 18342460297148474058 13288520 33 17822008735461313943 13403585 85 18201721755877175856 14251764 18 18113338639946010876 14844126 61 18339084908173638563 14849402 71 18263368161150841236 14933364 13 18273215309883930080 15183329 4 17240477027563217138 15461852 350 17417804067355566093 15716309 27 17967250910429271854 17093844 174 18343860013593369440 17780758 139 18409729556153341653 17844677 252 18271250512195319640 21095123 145 18131350865117879158 21150785 3 10303806588966712544 21360442 43 10303800000282100852 23081809 10 17894919551049696124 23402539 116 16950280706470247694 23466295 7 15287351958087043755 23522609 53 17824008713154038148 23559900 14 18266735969255101001 3663271 9 18408038499386698330 4938544 92 18335419015503769453 5104073 3 18270689653632684242 58260988 114 16516548714943388739 9953998 17 18409730659801713912 > <PUBCHEM_SHAPE_MULTIPOLES> 388.11 22.32 1.96 1.01 62.36 0.02 -0.14 -2.91 7.76 -5.01 0.31 -0.36 0.15 -0.57 > <PUBCHEM_SHAPE_SELFOVERLAP> 779.981 > <PUBCHEM_SHAPE_VOLUME> 227.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description	Metabolite of di-n-octyl phthalate (DnOP).
Classification	Compounds > Chemical entities > Organic compounds > Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
CAS number	5393-19-1
PubChem ID	79362
ChEBI ID
FooDB ID
HMDB ID

Chemical data

MolDBi data

IUPAC Name	2-[(octyloxy)carbonyl]benzoic acid
Traditional IUPAC Name	2-[(octyloxy)carbonyl]benzoic acid
Formula	C16H22O4
InChI	InChI=1S/C16H22O4/c1-2-3-4-5-6-9-12-20-16(19)14-11-8-7-10-13(14)15(17)18/h7-8,10-11H,2-6,9,12H2,1H3,(H,17,18)
InChI Key	PKIYFBICNICNGJ-UHFFFAOYSA-N
Molecular weight	278.348
Exact mass	278.151809188
SMILES	CCCCCCCCOC(=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	Benzoic acids Benzoyl derivatives Dicarboxylic acids and derivatives Carboxylic acid esters Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives

Publications with Mono-n-octyl phthalate (MnOP)

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-n-octyl phthalate (MnOP) 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-n-octyl phthalate (MnOP) 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-n-octyl phthalate (MnOP) 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-n-octyl phthalate (MnOP) 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-n-octyl phthalate (MnOP) 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