Mono-carboxy-isooctyl phthalate (MCOP) (Compound)

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ID	1455
Name	Mono-carboxy-isooctyl phthalate (MCOP)
Synonyms	Mono-carboxy-isooctyl phthalate; Mono(carboxy-isooctyl) phthalate; Mono‐carboxy‐iso‐octyl phthalate; Mono(2,6-dimethyl-6-carboxyhexyl) phthalate; MCiOP; MCOP
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE001455 (Mono-carboxy-isooctyl phthalate (MCOP)) 3D Structure for EE001455 (Mono-carboxy-isooctyl phthalate (MCOP)) 121232681 -OEChem-10101916483D 45 45 0 1 0 0 0 0 0999 V2000 -1.0833 1.4089 -0.1917 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9082 0.0994 0.4889 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3658 -0.5174 -1.6254 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9076 1.1860 -2.3294 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9341 -1.5619 1.6473 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5528 -1.7659 -0.5842 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5495 1.4596 1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8753 2.6574 0.4963 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4460 0.5787 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1372 -0.5516 1.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0805 -1.4237 0.2378 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0212 2.2255 -0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0726 3.4603 1.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3374 -2.2651 -0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1647 -0.5839 -0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9575 0.9551 -1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0135 0.1193 -0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6964 -1.0437 0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3445 0.5171 -0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7104 -1.8090 0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3586 -0.2482 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0414 -1.4113 0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3159 -1.4855 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7827 0.8253 1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1610 1.8439 2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6614 3.3095 0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8416 0.1376 -0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1949 1.2190 -0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 -1.1917 1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7062 -0.1094 1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5949 -2.1252 0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4466 3.1176 -1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5555 1.6842 -1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7040 2.8504 2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7305 3.8383 2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4112 4.3225 1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 -1.6443 -1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0282 -2.9452 -1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5592 -2.8714 -0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6054 0.6390 0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6046 1.4220 -1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4798 -2.7199 1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3950 0.0614 -0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8311 -2.0075 1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0039 -1.8597 1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 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 24 1 0 0 0 0 7 25 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 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> 121232681 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 90 25 18 41 61 76 112 92 23 96 77 57 103 56 7 12 52 58 65 102 67 107 15 71 108 6 42 99 14 95 81 83 69 29 13 86 54 34 80 28 75 51 30 36 16 20 93 88 98 22 35 24 72 39 33 1 60 110 74 48 40 68 91 66 94 11 64 19 84 89 17 53 3 46 78 82 79 47 73 109 63 44 37 50 97 106 45 87 62 70 49 5 111 100 4 85 8 26 104 32 21 38 43 31 59 101 55 105 10 9 27 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.43 11 0.06 12 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> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 13 hydrophobe 1 14 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 5 7 8 9 10 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> 2 > <PUBCHEM_CONFORMER_ID> 0739DD2900000002 > <PUBCHEM_MMFF94_ENERGY> 53.5358 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.939 > <PUBCHEM_SHAPE_FINGERPRINT> 12011746 2 18261383443518761119 12236239 1 15791729693792305526 12467345 10 17313109669923291422 12516196 113 18272932743320758056 12553582 1 18201422671935348212 12596602 18 15769482231529763278 12788726 201 18337670802722066840 13402501 40 18409446998892624562 13533116 47 18054785350572977819 13583140 156 16771251772812039843 14251757 17 18335412414175276488 14251764 30 17988932141468087030 14363568 33 18122919877926678080 14386348 63 18412823577726694046 14790565 3 17329145772179584709 14840074 17 17275105037661313092 14866123 147 17838621054818790201 15840311 113 8284552458402563271 15848702 151 18272085015898755775 17357779 13 18202279170034256528 17804303 29 18334573573040349725 1813 80 17560813129860218028 20832881 197 18412261731722377425 20871999 31 18113335280400974564 2215653 11 18410001144552998789 23175994 123 18272651263991428153 23559900 14 18262232352168442453 3004659 81 18187085061947503004 329604 57 18334859407603960140 3737641 26 17702955712677018486 437815 12 18342459257201723705 6823239 73 18335696195539045016 > <PUBCHEM_SHAPE_MULTIPOLES> 438.11 11.48 2.97 1.43 6.15 2.04 -0.29 -6.31 -1.12 0.49 0.81 0.05 0.36 1.54 > <PUBCHEM_SHAPE_SELFOVERLAP> 892.412 > <PUBCHEM_SHAPE_VOLUME> 252.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description	Metabolite of mono-isononyl phthalate (MiNP); secondary metabolite of di-isononyl phthalate (DiNP).
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-carboxy-2,6-dimethylhexyl)oxy]carbonyl}benzoic acid
Traditional IUPAC Name	2-{[(6-carboxy-2,6-dimethylhexyl)oxy]carbonyl}benzoic acid
Formula	C17H22O6
InChI	InChI=1S/C17H22O6/c1-11(6-5-7-12(2)15(18)19)10-23-17(22)14-9-4-3-8-13(14)16(20)21/h3-4,8-9,11-12H,5-7,10H2,1-2H3,(H,18,19)(H,20,21)
InChI Key	JJZDVFQRUJRRSA-UHFFFAOYSA-N
Molecular weight	322.357
Exact mass	322.141638428
SMILES	CC(CCCC(C)C(O)=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	Tricarboxylic acids and derivatives Benzoic acids Benzoyl derivatives Carboxylic acid esters Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds

Publications with Mono-carboxy-isooctyl phthalate (MCOP)

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-isooctyl phthalate (MCOP) 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-isooctyl phthalate (MCOP) 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-isooctyl phthalate (MCOP) 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-isooctyl phthalate (MCOP) 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-isooctyl phthalate (MCOP) 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