Exposome-Explorer: show components

Di-isobutyl phthalate (DiBP)

ID	1520
Name	Di-isobutyl phthalate (DiBP)
Synonyms	Di-iso-butyl phthalate
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE001520 (Di-isobutyl phthalate (DiBP)) 3D Structure for EE001520 (Di-isobutyl phthalate (DiBP)) 6782 -OEChem-10101821433D 42 42 0 0 0 0 0 0 0999 V2000 -2.2840 -0.1709 -0.1275 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1555 -0.2666 -0.0093 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1078 0.7183 1.9885 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5555 -0.4956 1.6297 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6511 -2.0429 -0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0120 -1.7664 -0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2111 -1.1415 0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7859 -1.4768 0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4626 -2.7927 -1.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7178 -3.0296 -0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0464 -0.6435 -0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 -3.1030 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8552 1.6595 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4927 1.3654 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8090 0.7009 0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0394 0.1255 0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3672 2.8374 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3644 2.2850 -0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4955 3.7569 -0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8703 3.4809 -0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0775 -1.4122 -1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6904 -1.8204 -1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0843 -0.6273 0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7429 -1.7409 1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0655 -2.2991 0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0794 -1.3731 1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7891 -3.4353 -2.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9704 -3.4250 -0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7171 -2.0971 -1.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0598 -3.6571 -1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5894 -2.4998 0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3327 -3.6882 0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9200 -0.8630 -0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3908 -0.5152 0.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6303 0.3105 -0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4982 -3.3316 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 -3.9182 -0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9839 -3.0923 0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4296 3.0588 -0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4356 2.1081 -0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8801 4.6883 -1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5492 4.1987 -1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 2 8 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 10 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 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 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 14 16 1 0 0 0 0 14 18 2 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> 6782 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 76 32 141 11 135 50 136 95 13 53 35 30 3 115 112 38 133 68 105 57 49 20 96 85 128 54 8 27 106 66 130 140 46 61 143 93 6 70 126 108 78 69 19 7 109 55 41 43 123 23 102 71 129 77 117 80 82 36 9 88 110 79 97 137 134 131 103 91 33 114 10 125 89 111 58 132 83 29 4 74 48 45 42 22 116 81 120 39 67 122 47 5 25 26 127 142 64 56 87 59 119 31 60 118 28 107 124 34 101 100 138 94 40 72 2 121 37 14 73 98 17 63 92 24 84 75 99 139 15 113 21 12 51 16 90 65 62 86 18 104 52 44 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.43 13 0.09 14 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 7 0.28 8 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 3 acceptor 1 4 acceptor 3 5 9 10 hydrophobe 3 6 11 12 hydrophobe 6 13 14 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> 00001A7E00000001 > <PUBCHEM_MMFF94_ENERGY> 49.9665 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.373 > <PUBCHEM_SHAPE_FINGERPRINT> 107951 10 16815201064618227659 11069576 57 17553178305594937735 11315621 246 18270695164693027510 11578080 2 17987221400276092793 12107183 9 18341345452851624203 12553582 1 18261107452730341947 12633257 1 15051450582648363495 13004483 165 18338505357411494911 13009979 54 18058746804583290571 14251757 5 18189884323777691277 14863182 85 17765141061811544040 17539 30 18264478495114280741 1813 80 18337662113539347267 19141452 34 18270407061879794769 20291156 8 18341890839786979367 20388580 30 18268428112985976823 20602899 9 17694771931166314881 20645477 70 17901654192782324303 20671657 53 18410292557715065863 21421566 26 18340206289093591574 21634736 98 18267586986316506006 23598288 3 17971775284159461988 23598291 2 18339934817554571329 3060560 45 17396972935141923981 4280585 95 18335969948370473658 46194498 28 17753030981120209655 531348 171 17831871149169114766 59124914 9 8646503920247768966 > <PUBCHEM_SHAPE_MULTIPOLES> 388.11 8.2 5 1.2 4.39 2.08 0.29 -12.22 -1.31 -0.92 -2.16 -0.6 0.03 -1.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 787.88 > <PUBCHEM_SHAPE_VOLUME> 227.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description
Classification	POLLUTION > Phthalates > Phthalate diesters
CAS number	84-69-5
PubChem ID	6782
ChEBI ID	79053
FooDB ID
HMDB ID	HMDB13835

Biomarker measurements

Biomarkers
Biospecimens
Analytical methods
Cohorts
Publications

Title	First author	Year
Phthalates and their metabolites in breast milk--results from the Bavarian Monitoring of Breast Milk (BAMBI)	Fromme	2011

Analytical method
GC-MS

Biospecimen
Breast milk

Cohort
BAMBI (Bavarian Monitoring of Breast Milk study)

Biomarker

Biomarker concentration values

ID	Parent ID	Depth	Subject group	Population	Country	Country code	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

Intake values

No data available

Correlation values

No data available

Reproducibility values

No data available