Homogentisic acid - CAS 451-13-8
Catalog: |
BB025769 |
Product Name: |
Homogentisic acid |
CAS: |
451-13-8 |
Synonyms: |
2-(2,5-dihydroxyphenyl)acetic acid |
IUPAC Name: | 2-(2,5-dihydroxyphenyl)acetic acid |
Description: | An intermediate in the metabolism of tyrosine and phenylalanine. Occurs in plants and in the urine of alkaptonurics. |
Molecular Weight: | 168.15 |
Molecular Formula: | C8H8O4 |
Canonical SMILES: | C1=CC(=C(C=C1O)CC(=O)O)O |
InChI: | InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) |
InChI Key: | IGMNYECMUMZDDF-UHFFFAOYSA-N |
Boiling Point: | 439.3 °C at 760 mmHg |
Melting Point: | 150-152 °C (lit.) |
Flash Point: | 233.6°C |
Purity: | ≥ 99 % |
Density: | 1.478 g/cm3 |
Solubility: | 850 mg/mL at 25 °C |
Appearance: | Off-white to tan crystals or crystalline powder |
Storage: | 2-8 °C |
MDL: | MFCD00004324 |
LogP: | 0.72490 |
Vapor Pressure: | 1.71E-08mmHg at 25°C |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
Precautionary Statement: | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2021119554-A1 | Compositions and methods for potentiating immune activity | 20191212 |
WO-2021083869-A1 | Polyamine analog producing yeasts | 20191028 |
WO-2021069650-A1 | 2-methylbutyrate, a biomarker for improvements of mood disorders | 20191011 |
WO-2021069653-A1 | Phenol, a biomarker for improvements of the mood disorders | 20191011 |
WO-2021051265-A1 | Mutant hydroxyphenylpyruvate dioxygenase polypeptide, encoding gene thereof and use thereof | 20190917 |
PMID | Publication Date | Title | Journal |
34560068 | 20211101 | Homogentisic acid, a main phenolic constituent of strawberry tree honey, protects human peripheral blood lymphocytes against irinotecan-induced cytogenetic damage in vitro | Chemico-biological interactions |
25077796 | 20140901 | Molecular cloning and characterization of a geranyl diphosphate-specific aromatic prenyltransferase from lemon | Plant physiology |
22953948 | 20121201 | Riboflavin and lumichrome in Dalmatian sage honey and other unifloral honeys determined by LC-DAD technique | Food chemistry |
22850426 | 20121101 | Alkaptonuria is a novel human secondary amyloidogenic disease | Biochimica et biophysica acta |
22868715 | 20121101 | Antioxidant capacities, phenolic compounds and polysaccharide contents of 49 edible macro-fungi | Food & function |
Complexity: | 168 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 168.04225873 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 3 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 168.04225873 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 77.8 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.5 |
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