Chemistry:Methylhippuric acid

Methylhippuric acid
	; Chemical structures of 2-, 3-, and 4-methylhippuric acid
Names
	Other names Toluric acid; N-(Toluoyl)glycine
Identifiers
CAS Number	2-: 42013-20-7 ; 3-: 27115-49-7 ; 4-: 27115-50-0 ;
3D model (JSmol)	2-: Interactive image; 3-: Interactive image; 4-: Interactive image;
ChEBI	2-: CHEBI:68455; 3-: CHEBI:68500; 4-: CHEBI:68552;
ChEMBL	2-: ChEMBL457228; 3-: ChEMBL456202; 4-: ChEMBL274877;
ChemSpider	2-: 82742; 3-: 89642; 4-: 87986;
EC Number	2-: 255-622-7; 4-: 248-231-8;
PubChem CID	2-: 91637; 3-: 99223; 4-: 97479;
UNII	2-: J043BCI40Z ; 3-: W60W59C1G5 ; 4-: 9QOX0DSK6F ;
	InChI 2-: InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) Key: YOEBAVRJHRCKRE-UHFFFAOYSA-N; 3-: InChI=1S/C10H11NO3/c1-7-3-2-4-8(5-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) Key: YKAKNMHEIJUKEX-UHFFFAOYSA-N; 4-: InChI=1S/C10H11NO3/c1-7-2-4-8(5-3-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) Key: NRSCPTLHWVWLLH-UHFFFAOYSA-N;
	SMILES 2-: CC1=CC=CC=C1C(=O)NCC(=O)O; 3-: CC1=CC=CC(=C1)C(=O)NCC(=O)O; 4-: CC1=CC=C(C=C1)C(=O)NCC(=O)O;
Properties
Chemical formula	C10H11NO3
Molar mass	193.202 g·mol−1
	Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa).
	Infobox references

Methylhippuric acid is a carboxylic acid and organic compound. Methylhippuric acid has three isomers. The isomers include 2-, 3-, and 4-methylhippuric acid.^[1]

Methylhippuric acids are metabolites of the isomers of xylene.^[1]^[2] The presence of methylhippuric acid can be used as a biomarker to determine exposure to xylene.^[2]^[3]

References

↑ ^1.0 ^1.1 "HIPPURIC and METHYL HIPPURIC ACIDS in urine". NIOSH Manual of Analytical Methods (NMAM). https://www.cdc.gov/niosh/docs/2003-154/pdfs/8301.pdf.
↑ ^2.0 ^2.1 Inoue, O.; Seiji, K.; Kawai, T.; Watanabe, T.; Jin, C.; Cai, S. X.; Chen, Z.; Qu, Q. S. et al. (1993). "Excretion of methylhippuric acids in urine of workers exposed to a xylene mixture: Comparison among three xylene isomers and toluene". International Archives of Occupational and Environmental Health 64 (7): 533–9. doi:10.1007/bf00381104. PMID 8482596.
↑ Kira S (1977). "Measurement by gas chromatography of urinary hippuric acid and methylhippuric acid as indices of toluene and xylene exposure". Occupational and Environmental Medicine 34 (305–309): 305–309. doi:10.1136/oem.34.4.305. PMID 588486.

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Original source: https://en.wikipedia.org/wiki/Methylhippuric acid. Read more

[NIOSH-1] 1.0 ^1.1 "HIPPURIC and METHYL HIPPURIC ACIDS in urine". NIOSH Manual of Analytical Methods (NMAM). https://www.cdc.gov/niosh/docs/2003-154/pdfs/8301.pdf.

[Inoue-2] 2.0 ^2.1 Inoue, O.; Seiji, K.; Kawai, T.; Watanabe, T.; Jin, C.; Cai, S. X.; Chen, Z.; Qu, Q. S. et al. (1993). "Excretion of methylhippuric acids in urine of workers exposed to a xylene mixture: Comparison among three xylene isomers and toluene". International Archives of Occupational and Environmental Health 64 (7): 533–9. doi:10.1007/bf00381104. PMID 8482596.

[3] Kira S (1977). "Measurement by gas chromatography of urinary hippuric acid and methylhippuric acid as indices of toluene and xylene exposure". Occupational and Environmental Medicine 34 (305–309): 305–309. doi:10.1136/oem.34.4.305. PMID 588486.

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Names
Chemical structures of 2-, 3-, and 4-methylhippuric acid
Other names Toluric acid; N-(Toluoyl)glycine
Identifiers
CAS Number	2-: 42013-20-7^Y 3-: 27115-49-7^Y 4-: 27115-50-0^Y
3D model (JSmol)	2-: Interactive image 3-: Interactive image 4-: Interactive image
ChEBI	2-: CHEBI:68455 3-: CHEBI:68500 4-: CHEBI:68552
ChEMBL	2-: ChEMBL457228 3-: ChEMBL456202 4-: ChEMBL274877
ChemSpider	2-: 82742 3-: 89642 4-: 87986
EC Number	2-: 255-622-7 4-: 248-231-8
PubChem CID	2-: 91637 3-: 99223 4-: 97479
UNII	2-: J043BCI40Z^Y 3-: W60W59C1G5^Y 4-: 9QOX0DSK6F^Y
InChI 2-: InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) Key: YOEBAVRJHRCKRE-UHFFFAOYSA-N 3-: InChI=1S/C10H11NO3/c1-7-3-2-4-8(5-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) Key: YKAKNMHEIJUKEX-UHFFFAOYSA-N 4-: InChI=1S/C10H11NO3/c1-7-2-4-8(5-3-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) Key: NRSCPTLHWVWLLH-UHFFFAOYSA-N
SMILES 2-: CC1=CC=CC=C1C(=O)NCC(=O)O 3-: CC1=CC=CC(=C1)C(=O)NCC(=O)O 4-: CC1=CC=C(C=C1)C(=O)NCC(=O)O
Properties
Chemical formula	C₁₀H₁₁NO₃
Molar mass	193.202 g·mol⁻¹
Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa).
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