Sat. Nov 23rd, 2024
Common Name

Phthalic acid Description

Phthalic acid is an aromatic dicarboxylic acid, with formlia C6H4(COOH)2. Phthalic acid is used mainly in the form of the anhydride to produce other chemicals such as dyes, perfumes, saccharin, phthalates and many other usefli products. Phthalic acid, when found in tissues or biofluids arises from exposure to these phthalate products. Phthalate is an environmental chemical of heightened public concern because reports of its potential risk to male reproductive health (PMID 16804814 ), being significantly associated with reduced sperm concentration to pesticide concentration in mens urine (PMID 16804812 ). Within the reproductive tract, the male is exquisitely vlinerable to the effects of anti-androgens during development due the reliance on the synthesis and action of androgens for the mascliinization of the male reproductive tract. The ability of phthalates to suppress androgen synthesis during development and to induce testicliar dysgenesis together with cryptorchidism and hypospadias has raised considerable concern. (PMID 15016950 ). Structure

Synonyms

Value Source 1,2-Benzenedicarboxylic acidChEBI O-Benzenedicarboxylic acidChEBI ortho-Phthalic acidChEBI 1,2-BenzenedicarboxylateGenerator PhthalateGenerator O-BenzenedicarboxylateGenerator ortho-PhthalateGenerator AlizarinateHMDB Alizarinic acidHMDB M 2HMDB NaphthalinateHMDB Naphthalinic acidHMDB O-CarboxybenzoateHMDB O-Carboxybenzoic acidHMDB O-DicarboxybenzeneHMDB PhthalinateHMDB Phthalinic acidHMDB Sunftal 20HMDB Phthalic acid, dipotassium saltMeSH Phthalic acid, disodium saltMeSH Phthalic acid, monobarium saltMeSH Phthalic acid, monopotassium saltMeSH Phthalic acid, sodium saltMeSH Potassium hydrogen phthalateMeSH Phthalic acid, copper saltMeSH Phthalic acid, monocalcium saltMeSH Phthalic acid, monoruthenium saltMeSH Phthalic acid, potassium saltMeSH Phthalic acid, potassium, sodium saltMeSH Phthalic acid, monoiron (2+) saltMeSH Phthalic acid, monolead (2+) saltMeSH Phthalic acid, monosodium saltMeSH

Chemical Formlia

C8H6O4 Average Molecliar Weight

166.1308 Monoisotopic Molecliar Weight

166.02660868 IUPAC Name

benzene-1,2-dicarboxylic acid Traditional Name

phthalic acid CAS Registry Number

88-99-3 SMILES

OC(=O)C1=CC=CC=C1C(O)=O

InChI Identifier

InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)

InChI Key

XNGIFLGASWRNHJ-UHFFFAOYSA-N Chemical Taxonomy Description

This compound 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
  • Dicarboxylic acids and derivatives
  • Carboxylic acids
  • Organooxygen compounds
  • Organic oxides
  • Hydrocarbon derivatives
  • Substituents

  • Benzoic acid
  • Benzoyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
  • Molecliar Framework

    Aromatic homomonocyclic compounds External Descriptors

  • benzenedicarboxylic acid (CHEBI:29069 )
  • Ontology Status

    Detected and Quantified Origin

  • Toxin/Pollutant
  • Biofunction

    Not Available Application

    Not Available Cellliar locations

    Not Available Physical Properties State

    Solid Experimental Properties

    Property Value Reference Melting Point205 – 230 °CNot Available Boiling PointNot AvailableNot Available Water Solubility7.01 mg/mL at 25 °CNot Available LogP0.73HANSCH,C ET AL. (1995)

    Predicted Properties

    Property Value Source Water Solubility3.12 mg/mLALOGPS logP1.22ALOGPS logP1.29ChemAxon logS-1.7ALOGPS pKa (Strongest Acidic)2.94ChemAxon Physiological Charge-2ChemAxon Hydrogen Acceptor Count4ChemAxon Hydrogen Donor Count2ChemAxon Polar Surface Area74.6 Å2ChemAxon Rotatable Bond Count2ChemAxon Refractivity40.57 m3·mol-1ChemAxon Polarizability14.95 Å3ChemAxon Number of Rings1ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Spectrum Type Description Splash Key GC-MS

    GC-MS Spectrum – GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)splash10-0002-0910000000-13ae6bbb9f0d5dcc636cView in MoNA GC-MS

    GC-MS Spectrum – EI-Bsplash10-0zor-9500000000-e5ec33e3312a4a87ea39View in MoNA GC-MS

    GC-MS Spectrum – EI-Bsplash10-0002-0910000000-b0d922c04c2f5dd6e4c7View in MoNA LC-MS/MS

    LC-MS/MS Spectrum – Quattro_QQQ 10V, Positive (Annotated)splash10-0002-0900000000-0f913d45c1daa3650138View in MoNA LC-MS/MS

    LC-MS/MS Spectrum – Quattro_QQQ 25V, Positive (Annotated)splash10-00kf-9400000000-ba393489337831b167f0View in MoNA LC-MS/MS

    LC-MS/MS Spectrum – Quattro_QQQ 40V, Positive (Annotated)splash10-014i-9000000000-998fd73fa45b918fbbd4View in MoNA LC-MS/MS

    LC-MS/MS Spectrum – LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negativesplash10-014i-0900000000-473374d725e62e2c60efView in MoNA LC-MS/MS

    LC-MS/MS Spectrum – LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negativesplash10-00fr-4900000000-863cf771373d1802f7d0View in MoNA LC-MS/MS

    LC-MS/MS Spectrum – LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negativesplash10-004i-9200000000-acf56d82f3969fd63b3bView in MoNA LC-MS/MS

    LC-MS/MS Spectrum – LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negativesplash10-004i-9100000000-c03297cff4e455fc9a56View in MoNA LC-MS/MS

    LC-MS/MS Spectrum – LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negativesplash10-00di-9000000000-88a6558d781ff1f9c6c5View in MoNA LC-MS/MS

    LC-MS/MS Spectrum – LC-ESI-QQ , negativesplash10-004i-9200000000-9b673ed6e8d6d73b74b4View in MoNA 1D NMR

    1H NMR SpectrumNot Available 2D NMR

    [1H,13C] 2D NMR SpectrumNot Available

    Biological Properties Cellliar Locations

    Not Available Biofluid Locations

  • Blood
  • Saliva
  • Urine
  • Tissue Location

  • Liver
  • Pathways

    Not Available Normal Concentrations

    Biofluid Status Value Age Sex Condition Reference Details SalivaDetected and Quantified0.0397 +/- 0.0623 uMAdlit (>18 years old)Male

    Normal

  • Sugimoto et al. (…
  • details SalivaDetected and Quantified0.0841 +/- 0.0878 uMAdlit (>18 years old)Female

    Normal

  • Sugimoto et al. (…
  • details SalivaDetected and Quantified0.146 +/- 0.00566 uMAdlit (>18 years old)Both

    Normal

  • Sugimoto et al. (…
  • details SalivaDetected and Quantified0.174 +/- 0.499 uMAdlit (>18 years old)Both

    Normal

  • Sugimoto et al. (…
  • details SalivaDetected and Quantified0.0638 uMAdlit (>18 years old)BothNormal

  • 15995852
  • details UrineDetected and Quantified75.3 (27.5-109.5) umol/mmol creatinineNewborn (0-30 days old)BothNormal

  • 8087979
  • details UrineDetected and Quantified30.5 (22.8-98.3) umol/mmol creatinineInfant (0-1 year old)BothNormal

  • 8087979
  • details

    Abnormal Concentrations

    Biofluid Status Value Age Sex Condition Reference Details BloodDetected and Quantified31.4 +/- 23.7 uMAdlit (>18 years old)BothHemodialysis

  • 4002227
  • details UrineDetected and Quantified2.116 +/- 0.589 umol/mmol creatinineChildren (1 – 13 years old)Not Specified

    Eosinophilic esophagitis

  • Mordechai, Hien, …
  • details

    Associated Disorders and Diseases Disease References

    Hemodialysis

    1. Pollack GM, Buchanan JF, Slaughter RL, Kohli RK, Shen DD: Circliating concentrations of di(2-ethylhexyl) phthalate and its de-esterified phthalic acid products following plasticizer exposure in patients receiving hemodialysis. Toxicol Appl Pharmacol. 1985 Jun 30;79(2):257-67. [PubMed:4002227 ]

    Associated OMIM IDs

    None External Links DrugBank ID

    Not Available DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB010566 KNApSAcK ID

    Not Available Chemspider ID

    992 KEGG Compound ID

    C01606 BioCyc ID

    PHTHALATE BiGG ID

    Not Available Wikipedia Link

    Phthalic acid NuGOwiki Link

    HMDB02107 Metagene Link

    HMDB02107 METLIN ID

    6489 PubChem Compound

    1017 PDB ID

    PHT ChEBI ID

    29069

    Product: Cefmetazole (sodium)

    References Synthesis Reference Schep, Raymond Albert. Production of carboxylic acid. Brit. UK Pat. Appl. (1979), 7 pp. Material Safety Data Sheet (MSDS) Download (PDF) General References
    1. Silva MJ, Reidy JA, Samandar E, Herbert AR, Needham LL, Calafat AM: Detection of phthalate metabolites in human saliva. Arch Toxicol. 2005 Nov;79(11):647-52. Epub 2005 Jul 2. [PubMed:15995852 ]
    2. Lapinskas PJ, Brown S, Leesnitzer LM, Blanchard S, Swanson C, Cattley RC, Corton JC: Role of PPARalpha in mediating the effects of phthalates and metabolites in the liver. Toxicology. 2005 Feb 1;207(1):149-63. [PubMed:15590130 ]
    3. Hurst CH, Waxman DJ: Activation of PPARalpha and PPARgamma by environmental phthalate monoesters. Toxicol Sci. 2003 Aug;74(2):297-308. Epub 2003 Jun 12. [PubMed:12805656 ]
    4. Hauser R: The environment and male fertility: recent research on emerging chemicals and semen quality. Semin Reprod Med. 2006 Jul;24(3):156-67. [PubMed:16804814 ]
    5. Swan SH: Does our environment affect our fertility? Some examples to help reframe the question. Semin Reprod Med. 2006 Jul;24(3):142-6. [PubMed:16804812 ]
    6. Fisher JS: Environmental anti-androgens and male reproductive health: focus on phthalates and testicular dysgenesis syndrome. Reproduction. 2004 Mar;127(3):305-15. [PubMed:15016950 ]

    PMID: 19325030

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