Diallyl phthalate (DAP) (Compound)

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ID	1523
Name	Diallyl phthalate (DAP)
Synonyms
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE001523 (Diallyl phthalate (DAP)) 3D Structure for EE001523 (Diallyl phthalate (DAP)) 8560 -OEChem-09292113383D 32 32 0 0 0 0 0 0 0999 V2000 2.2137 -0.4472 -0.1082 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2374 -0.4728 -0.2282 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6173 -0.8057 1.5110 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0951 0.2990 1.9359 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5087 1.1305 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8642 1.3672 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3572 2.1026 -0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3884 2.5759 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8328 3.3113 -0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5398 3.5478 -0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0866 -0.1218 0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7763 0.3716 0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8748 -1.6623 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1460 -1.4982 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0723 -1.8414 -0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5318 -2.3090 -1.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3259 -1.9244 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3101 -3.6231 -1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4327 1.9567 -0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4564 2.7722 -0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4934 4.0698 -1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9479 4.4892 -1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1912 -2.5054 0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1544 -1.6142 1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0436 -1.0349 0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6662 -2.1170 0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9038 -1.9114 -1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0257 -1.7911 -1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1547 -2.0566 -0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5476 -1.8622 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6168 -4.1567 -2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8228 -4.1867 -0.3308 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 12 1 0 0 0 0 2 14 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 17 2 0 0 0 0 15 27 1 0 0 0 0 16 18 2 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8560 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 25 22 10 3 18 46 36 4 29 30 8 12 40 21 9 32 53 26 50 7 23 43 41 27 2 24 39 13 5 35 6 52 33 51 31 49 38 11 48 44 37 15 20 34 42 16 47 17 28 14 45 19 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.43 10 -0.15 11 0.63 12 0.63 13 0.42 14 0.42 15 -0.29 16 -0.29 17 -0.3 18 -0.3 19 0.15 2 -0.43 20 0.15 21 0.15 22 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 4 -0.57 5 0.09 6 0.09 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 17 hydrophobe 1 18 hydrophobe 1 3 acceptor 1 4 acceptor 6 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 0000217000000001 > <PUBCHEM_MMFF94_ENERGY> 46.2159 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.373 > <PUBCHEM_SHAPE_FINGERPRINT> 11069576 57 17481404394147027551 11578080 2 17916289706129066297 12553582 1 18333727996674387267 13009979 54 17987532548754128379 13083527 12 18119502557259432320 13931106 250 18121480376418569223 14863182 85 17550656051463282019 15669948 3 17827357674999655920 17539 30 18265603304036003333 18927931 339 18118413847880853498 19141452 34 18271532978929323395 20028762 73 18127687124955398661 20388580 30 18197774612492626815 20602899 9 17695615269617206105 20645477 70 17830719208732904583 20671657 53 18338796826951196351 21421566 26 18339929203647440446 21452121 199 18266443477022254746 23402539 116 17896327922313310362 23419403 2 17111219616837671761 23557571 272 18126288541478762924 23559900 14 17761209922245383322 23598288 3 18044396940610521092 2748010 2 18260546701853241520 3060560 45 17253697791134644581 4280585 95 18337094744513120426 531348 171 17831873352503226918 > <PUBCHEM_SHAPE_MULTIPOLES> 346.95 6.95 4.71 1.17 6.36 1.51 0.32 -10.34 -1.45 -1.72 -2.33 -0.61 -0.14 -1.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 713.281 > <PUBCHEM_SHAPE_VOLUME> 199.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description
Classification	Compounds > Chemical entities > Organic compounds > Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
CAS number	131-17-9
PubChem ID	8560
ChEBI ID
FooDB ID
HMDB ID

Chemical data

MolDBi data

IUPAC Name	1,2-bis(prop-2-en-1-yl) benzene-1,2-dicarboxylate
Traditional IUPAC Name	diallylphthalate
Formula	C14H14O4
InChI	InChI=1S/C14H14O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h3-8H,1-2,9-10H2
InChI Key	QUDWYFHPNIMBFC-UHFFFAOYSA-N
Molecular weight	246.2586
Exact mass	246.089208936
SMILES	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C

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	Benzoyl derivatives Dicarboxylic acids and derivatives Carboxylic acid esters Organooxygen compounds Organic oxides Hydrocarbon derivatives

Publications with Diallyl phthalate (DAP)

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 Diallyl phthalate (DAP) 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 Diallyl phthalate (DAP) 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 Diallyl phthalate (DAP) 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 Diallyl phthalate (DAP) 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 Diallyl phthalate (DAP) 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