p-Toluic acid (Compound)

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ID	2312
Name	p-Toluic acid
Synonyms	p-Methylbenzoic acid; 4-Toluic acid; p-Carboxytoluene; 4-Methylbenzoic acid
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE002312 (p-Toluic acid) 3D Structure for EE002312 (p-Toluic acid) 7470 -OEChem-09042102143D 18 18 0 0 0 0 0 0 0999 V2000 -2.6973 -1.1943 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8604 1.0729 0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0848 -0.0045 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7047 0.0351 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4046 1.2133 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3703 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0099 1.2331 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0244 -1.1826 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5762 -0.0266 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1589 0.0560 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9503 2.1532 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8895 -2.1572 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5012 2.1923 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5409 -2.1384 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9585 -0.9057 -0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9855 0.8547 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9502 -0.0461 1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6780 -1.1693 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 2 10 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 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 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7470 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.65 10 0.63 11 0.15 12 0.15 13 0.15 14 0.15 18 0.5 2 -0.57 3 -0.14 4 0.09 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 3 1 2 10 anion 6 3 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 00001D2E00000001 > <PUBCHEM_MMFF94_ENERGY> 26.9563 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.355 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18411409639826975714 12032990 46 18411990165113905470 12897270 3 18411418392917564260 12932764 1 17168135737105960828 14325111 11 18410574006858526112 16945 1 18410573955192272548 193761 8 17545884192605231284 20201158 50 18409446964337447439 21040471 1 18338517572435303396 23235685 24 18410288103854870848 23402655 69 18268413648005778749 23552423 10 18333452062051954983 2748010 2 18194681694651665500 29004967 10 18408889520521368370 5084963 1 18271528705399947009 528886 8 18411131411803329697 > <PUBCHEM_SHAPE_MULTIPOLES> 194.06 4.51 1.41 0.6 0.2 0.01 0 0 0 -0.2 0 0.06 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 405.79 > <PUBCHEM_SHAPE_VOLUME> 110.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description
Classification	Compounds > Chemical entities > Organic compounds > Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acids
CAS number	99-94-5
PubChem ID	7470
ChEBI ID	36635
FooDB ID
HMDB ID	HMDB0029635

Chemical data

MolDBi data

IUPAC Name	4-methylbenzoic acid
Traditional IUPAC Name	p-toluic acid
Formula	C8H8O2
InChI	InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)
InChI Key	LPNBBFKOUUSUDB-UHFFFAOYSA-N
Molecular weight	136.1479
Exact mass	136.0524295
SMILES	CC1=CC=C(C=C1)C(O)=O

ClassyFire Taxonomy

Description	belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
Kingdom	Organic compounds
Super Class	Benzenoids
Class	Benzene and substituted derivatives
Sub Class	Benzoic acids and derivatives
Direct Parent	Benzoic acids
Alternative Parents	Benzoyl derivatives Toluenes Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives

Publications with p-Toluic acid

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 p-Toluic acid 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 p-Toluic acid 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 p-Toluic acid 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 p-Toluic acid 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 p-Toluic acid 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