Di-n-butyl phthalate (DnBP) (Compound)

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ID	1513
Name	Di-n-butyl phthalate (DnBP)
Synonyms	Di-n-butyl phthalate; DnBP; DBP
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE001513 (Di-n-butyl phthalate (DnBP)) 3D Structure for EE001513 (Di-n-butyl phthalate (DnBP)) 3026 -OEChem-09042105173D 42 42 0 0 0 0 0 0 0999 V2000 0.2543 -1.3257 0.9179 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2442 1.3244 -0.9152 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1816 0.3910 2.3883 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1826 -0.3919 -2.3887 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1854 -2.7400 0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1843 2.7410 -0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 -2.4224 -0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4621 2.4249 0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4968 -1.5804 1.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4956 1.5808 -1.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7577 -0.1464 0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7581 0.1466 -0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1887 -3.5660 -1.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1885 3.5692 1.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4889 -0.3086 1.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5133 0.3055 -1.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9656 -0.2931 1.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9664 0.2925 -1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1739 -0.1471 0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1742 0.1458 -0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1228 -2.9728 1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5456 -3.6293 0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1214 2.9735 -1.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5440 3.6298 -0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0723 -1.5148 -0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5252 -2.2309 -1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0721 1.5174 0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 2.2336 1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3201 -1.8455 2.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1267 -0.6847 1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3134 1.8431 -2.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1211 0.6824 -1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5926 -4.4836 -1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3778 -3.3167 -2.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1518 -3.7660 -0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5921 4.4867 1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3780 3.3209 2.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1514 3.7690 0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9789 -0.5228 2.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9811 0.5219 -2.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1143 -0.2616 1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1150 0.2597 -1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 7 1 0 0 0 0 5 9 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 10 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 13 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 14 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 17 2 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3026 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 15 49 36 27 43 14 16 39 59 57 26 11 60 58 25 32 50 23 3 51 13 2 30 9 66 54 19 70 42 38 63 22 24 45 29 41 64 6 61 67 44 68 31 53 46 48 10 40 47 17 28 35 69 56 62 20 21 34 52 12 37 33 5 8 55 18 65 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.43 10 0.28 11 0.09 12 0.09 15 0.63 16 0.63 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 -0.15 3 -0.57 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 13 hydrophobe 1 14 hydrophobe 1 3 acceptor 1 4 acceptor 6 11 12 17 18 19 20 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> 00000BD200000001 > <PUBCHEM_MMFF94_ENERGY> 39.0205 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.372 > <PUBCHEM_SHAPE_FINGERPRINT> 12788726 201 17327174347603291006 1813 80 18057047895572372918 22182313 1 17313101973806230315 23419403 2 17606088772291691054 23526113 38 17678203575220259198 23557571 272 17612293170542497010 23559900 14 17603876623357841117 2748010 2 16950280707166598999 394222 165 17703522089338725244 4663303 62 18187082853943851139 7364860 26 18187082854065176941 81228 2 17398942778725757096 84936 31 18339912792529864562 > <PUBCHEM_SHAPE_MULTIPOLES> 388.11 6.2 3.8 2.16 4.55 0.01 0 0 0.01 -7.98 0 -0.17 0 1.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 781.275 > <PUBCHEM_SHAPE_VOLUME> 227.8 > <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	84-74-2
PubChem ID	3026
ChEBI ID	535597
FooDB ID	FDB011261
HMDB ID	HMDB0033244

Chemical data

MolDBi data

IUPAC Name	1,2-dibutyl benzene-1,2-dicarboxylate
Traditional IUPAC Name	dibutyl-phthalate
Formula	C16H22O4
InChI	InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
InChI Key	DOIRQSBPFJWKBE-UHFFFAOYSA-N
Molecular weight	278.3435
Exact mass	278.151809192
SMILES	CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC

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 Di-n-butyl phthalate (DnBP)

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 Di-n-butyl phthalate (DnBP) 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 Di-n-butyl phthalate (DnBP) 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 Di-n-butyl phthalate (DnBP) 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 Di-n-butyl phthalate (DnBP) 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 Di-n-butyl phthalate (DnBP) 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