Diphenyl phosphate (DPP) (Compound)

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ID	1464
Name	Diphenyl phosphate (DPP)
Synonyms	Diphenyl phosphate; Diphenyl hydrogen phosphate; DPP; DPHP
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE001464 (Diphenyl phosphate (DPP)) 3D Structure for EE001464 (Diphenyl phosphate (DPP)) 13282 -OEChem-10091910503D 28 29 0 0 0 0 0 0 0999 V2000 -0.0041 -1.3718 -0.1214 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.7382 -0.0389 0.4333 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4646 -1.3107 0.5481 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7127 -2.5656 0.7134 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0215 -1.5582 -1.6118 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0515 0.2686 0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4252 -0.3834 0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8796 -0.5985 -0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1611 0.5988 -0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5696 1.4515 0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6571 -0.4319 0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2256 -0.2828 -0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1402 1.5432 -1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9156 1.7671 0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6361 0.5126 0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7436 0.8999 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 1.5001 -0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5230 -1.5285 -0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2143 0.6752 -1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9293 2.1309 1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8626 -1.1993 1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8708 -0.9576 -1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9392 2.3131 -1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3191 2.6880 1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5996 0.4792 1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7916 1.1457 -0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1398 2.2357 -0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4928 -3.4948 0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 28 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 11 21 1 0 0 0 0 12 16 2 0 0 0 0 12 22 1 0 0 0 0 13 17 2 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13282 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 3 17 19 15 14 9 18 8 13 11 4 10 16 2 12 6 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 1.51 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.15 19 0.15 2 -0.35 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.5 3 -0.35 4 -0.77 5 -0.7 6 0.08 7 0.08 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 4 acceptor 1 5 acceptor 6 6 8 10 12 14 16 rings 6 7 9 11 13 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 000033E200000001 > <PUBCHEM_MMFF94_ENERGY> 26.9295 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.307 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 17917994936466796673 12236239 1 18410287021654922648 122479 349 18409732884763662570 12507557 5 18113336435773674277 12633257 1 16660358216789905984 12788726 201 17977380865237912902 13583140 156 16950566622654236553 14739800 52 18127956702724987432 14897335 6 18408603682111352298 15342168 16 18187372034060502637 15775835 57 18412545405294977864 1741750 31 18410578422069192762 1813 80 10663823030553682043 18186145 218 18335986354802555575 20300324 65 18060134362645858741 204376 136 18259705601174626971 20715895 44 17759794854585253709 21033648 29 16370993122804771037 21524375 3 18412824676932386150 22485316 2 9223228541997572395 22854114 59 17531245058522380084 22950370 63 10087638221514878061 23402539 116 17917983988758383940 235170 7 15698002915978197537 23557571 272 16916778643143702455 23559900 14 17557704660085499375 351380 180 18343017800576981440 4340502 62 17676779669814504019 465052 167 9151164385682555273 474 4 18334296431421825307 4921388 177 15410601632218834757 4990 188 16128655249515171956 5104073 3 17750790133789731232 6328613 192 18261401083398286996 6333272 397 18334580135407616715 633830 44 18339362972260033215 83771 10 10159699088106830570 > <PUBCHEM_SHAPE_MULTIPOLES> 330.22 10.04 1.97 1.04 0.14 0.45 -0.17 -5.17 0.27 0.27 0.07 -0.25 0.07 -1.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 688.811 > <PUBCHEM_SHAPE_VOLUME> 186.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description	Main metabolite of organophosphate flame retardant triphenyl phosphate (TPP).
Classification	Compounds > Chemical entities > Organic compounds > Organic acids and derivatives > Organic phosphoric acids and derivatives > Phosphate esters > Aryl phosphates > Aryl phosphodiesters
CAS number	838-85-7
PubChem ID	13282
ChEBI ID
FooDB ID
HMDB ID

Chemical data

MolDBi data

IUPAC Name	diphenoxyphosphinic acid
Traditional IUPAC Name	diphenyl phosphate
Formula	C12H11O4P
InChI	InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14)
InChI Key	ASMQGLCHMVWBQR-UHFFFAOYSA-N
Molecular weight	250.19
Exact mass	250.039495832
SMILES	OP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1

ClassyFire Taxonomy

Description	belongs to the class of organic compounds known as aryl phosphodiesters. These are aryl phosphates in which the phosphate is esterified at exactly two positions.
Kingdom	Organic compounds
Super Class	Organic acids and derivatives
Class	Organic phosphoric acids and derivatives
Sub Class	Phosphate esters
Direct Parent	Aryl phosphodiesters
Alternative Parents	Phenoxy compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives

Publications with Diphenyl phosphate (DPP)

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 Diphenyl phosphate (DPP) 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 Diphenyl phosphate (DPP) 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 Diphenyl phosphate (DPP) 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 Diphenyl phosphate (DPP) 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 Diphenyl phosphate (DPP) 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