4-Phenylphenol (4-PP) (Compound)

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ID	1449
Name	4-Phenylphenol (4-PP)
Synonyms	p-Phenylphenol; p-PP; Biphenyl-4-ol
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE001449 (4-Phenylphenol (4-PP)) 3D Structure for EE001449 (4-Phenylphenol (4-PP)) 7103 -OEChem-10201909293D 23 24 0 0 0 0 0 0 0999 V2000 4.4989 -0.0001 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3486 0.0001 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0981 -0.0003 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0457 -0.9730 -0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0457 0.9732 0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7954 0.7155 -0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7958 -0.7159 0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4406 -0.9731 -0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4405 0.9732 0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1380 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1903 0.7159 -0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1906 -0.7156 0.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8879 0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5175 -1.7389 -1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5175 1.7389 1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2672 1.2789 -1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2679 -1.2793 1.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9723 -1.7367 -1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9783 1.7338 1.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7334 1.2733 -1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7340 -1.2728 1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9740 0.0004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8141 -0.7414 -0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 5 9 2 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 7 12 2 0 0 0 0 7 17 1 0 0 0 0 8 10 2 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 11 13 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7103 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.53 10 0.08 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 20 0.15 21 0.15 22 0.15 23 0.45 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 donor 6 2 4 5 8 9 10 rings 6 3 6 7 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00001BBF00000001 > <PUBCHEM_MMFF94_ENERGY> 40.3188 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 17989208144371183564 10465860 250 18187638090326121056 10608611 8 18335414677554963341 11471102 20 18060136540014955716 12236239 1 16200152092854971207 124424 183 18334569127469545682 12500047 106 17821721732682338683 12932764 1 18408878551175134611 13581323 91 17167858673118659539 14144814 61 16487257659858048711 14993402 34 16630522933988193212 15219456 202 18409448085286845517 15279307 12 16128655241057191471 15309172 13 17917996083180600239 15653759 3 18186519920901397256 15775835 57 15770063821493400467 16945 1 17989488524173412230 17844478 74 18410579478652246413 18175812 5 18335420205066668341 18186145 218 18337678516103554151 190213 19 16200433571936751693 19026448 4 18040154020129023364 19026448 5 14764628612340524422 19049666 15 18191866721546123103 19422 9 16056881338093473413 200 152 17561357388173365711 20201158 50 18411983546205201555 20279233 1 18408324380282559359 20645464 45 18334858320745164739 20645477 70 18058445413484805239 21639500 275 17702932764060113672 23402539 116 17748818627203552159 23402655 69 17775281621532014413 23557571 272 17967534549499995805 23559900 14 17968373443039777258 474 4 16485543620373388264 57812782 119 18334855017451096887 69090 78 18412258467642353047 77492 1 16272209686787391111 > <PUBCHEM_SHAPE_MULTIPOLES> 261.66 7.02 1.07 1.07 1.12 0 0 0 0 0.29 0 -0.6 0 0.87 > <PUBCHEM_SHAPE_SELFOVERLAP> 570.284 > <PUBCHEM_SHAPE_VOLUME> 143.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description
Classification	Compounds > Chemical entities > Organic compounds > Benzenoids > Benzene and substituted derivatives > Biphenyls and derivatives
CAS number	92-69-3
PubChem ID	7103
ChEBI ID	34422
FooDB ID
HMDB ID

Chemical data

MolDBi data

IUPAC Name	4-phenylphenol
Traditional IUPAC Name	phenylphenol
Formula	C12H10O
InChI	InChI=1S/C12H10O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H
InChI Key	YXVFYQXJAXKLAK-UHFFFAOYSA-N
Molecular weight	170.2072
Exact mass	170.073164942
SMILES	OC1=CC=C(C=C1)C1=CC=CC=C1

ClassyFire Taxonomy

Description	belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
Kingdom	Organic compounds
Super Class	Benzenoids
Class	Benzene and substituted derivatives
Sub Class	Biphenyls and derivatives
Direct Parent	Biphenyls and derivatives
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives

Publications with 4-Phenylphenol (4-PP)

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 4-Phenylphenol (4-PP) 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 4-Phenylphenol (4-PP) 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 4-Phenylphenol (4-PP) 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 4-Phenylphenol (4-PP) 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 4-Phenylphenol (4-PP) 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