Basic information
- Standard SMILES
O=C(O)Cc1cc(O)ccc1O- InChIKey
IGMNYECMUMZDDF-UHFFFAOYSA-N- Molecular formula
- C8H8O4
- Average molar mass
- 168.15 g/mol
- Monoisotopic mass
- 168.04225874
Overview
Homogentisic acid is a dihydroxyphenylacetic acid having the two hydroxy substituents at the 2- and 5-positions. It has a role as a plant metabolite and a human metabolite. It is a member of hydroquinones and a dihydroxyphenylacetic acid. It is functionally related to a phenylacetic acid. It is a conjugate acid of a homogentisate.
Names & identifiers
- Preferred name
- Homogentisic Acid
- IUPAC
- 2-(2,5-dihydroxyphenyl)acetic acid
- English name
- Homogentisic acid
- Molecular formula
- C8H8O4
- Molecular weight
- 168.15
Names & synonyms
Show more names
Database identifiers
- CAS
451-13-8、71694-00-3- PubChem CID
- 780
- DTXSID
DTXSID1060005- ChEBI
CHEBI:44747- UNII
- NP8UE6VF08
- EC Number
- 207-192-7
- Nikkaji
- J5.750I
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 168
Experimental & physicochemical properties
Drugs
Pharmaceuticals -> Metabolite of Diclofenac
Pharmaceuticals -> Listed in ZINC15
LogP
0.86
0.86
Physical Description
Beige crystalline solid; [Sigma-Aldrich MSDS]
Solid
Collision Cross Section
132.4 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
135.9 Ų [M+H-H2O]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
132.7 Ų [M-H]-
Physicochemical properties
- Melting point
- 150 · 150-152 °C (lit.)
- Boiling point
- 257.07 °C · 257.07°C (rough estimate)
- Density
- 1.3037 · 1.3037 (rough estimate)
- refractive index
- 1.509 · 1.5090 (estimate)
- storage temp.
- 2 · 2-8°C
- solubility
- Soluble in methanol.
- pka
- 4.4 · 4.4(at 25℃)
- form
- crystalline
- color
- off-white to tan
- Water Solubility
- very faint turbidity
- Merck
- 14 · 14,4737
- BRN
- 2692860 · 2692860
- Major Application
- food and beverages
- InChI
- 1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
- InChIKey
- IGMNYECMUMZDDF-UHFFFAOYSA-N
- SMILES
- OC(=O)Cc1cc(O)ccc1O
- LogP
- 0.86 · 0.860
- CAS DataBase Reference
- 451 · 451-13-8(CAS DataBase Reference)
- FDA UNII
- 8 UE6VF08 · NP8UE6VF08
- EPA Substance Registry System
- 2 · Benzeneacetic acid, 2,5-dihydroxy- (451-13-8)
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 280 a-P304+P340-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P305+P351+P338 · P280a-P304+P340-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P305+P351+P338
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
- RTECS
- 589000 · AH0589000
- TSCA
- TSCA listed
- HS Code
- 29182900 · 29182900
- Storage Class
- 13 · 13 - Non Combustible Solids
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
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 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Toxicology
Treatment
Apart from treatment of the complications (such as pain relief using NSAIDs and joint replacement for the cartilage damage), vitamin C has been used to reduce the ochronosis and lowering of the homogentisic acid levels may be attempted with a low-protein diet. Recently the drug nitisinone has been found to suppress homogentisic acid production. Nitrisinone inhibits the enzyme, 4-hydroxyphenylpyruvate dioxygenase, responsible for converting tyrosine to homogentisic acid, thereby blocking the production and accumulation of homogentisic acid. Nitisinone treatment has been shown to cause a 95% reduction in plasma and urinary homogentisic acid.
Health Effects
Homogentisic acid is only toxic under chronic exposure. One of the first symptoms of alkaptonuria is darkening of urine on standing (due to the oxidation of homogentisic acid). In most pediatric patients, darkening of urine is the only feature suggesting alkaptonuria. Most patients are usually asymptomatic until age 30. Scleral pigmentation usually starts around age 30. Skin pigmentation becomes obvious by the time patients reach age 40. One of the first sites to be affected is the ear cartilage. There may be discoloration of the forehead, cheeks, axilla, genitalia, palms, nails and soles. Ochronotic arthropathy starts around the 4th decade. Weight-bearing joints like the knees and the intervertebral joints in the spine, as well as the shoulder joints, are involved, with narrowing of joint spaces and disc calcifications. Arthritis is the only disabling effect of this condition and occurs in almost all patients as age advances. Ochronotic arthropathy can be so severe as to require total joint replacement. Pigment deposits can be seen in the larynx, tonsils, esophagus, dura mater, eardrums, trachea, and bronchi. Aortic or mitral valvulitis, calcification of coronary arteries and atherosclerotic plaques are seen after the age of 50 years.
Toxicity Summary
Extremely high levels of homogentisic acid are found in patients with the inborn error of metabolism (IEM) called Alkaptonuria. Homogentisic acid spontaneously undergoes oxidation into benzoquinone acetic acid (BQA), which polymerizes forming plasma soluble melanins (PSM). The PSM darkens many tissues (ochronosis - as the tissue looks like ochre), and produces widespread degenerative changes in cartilage and other connective tissues, joints, blood vessels, heart valves and the kidneys. Ochronotic tissue is stiff and unusually brittle. The accumulation of PSM in chondrocytes (the cells that form cartilage) leads to profound alterations in the levels of proteins involved in cell defense, protein folding, and cell organization. An increased post-translational oxidation of proteins, which also involved high molecular weight protein aggregates, has been found to be particularly evident in chondrocytes from patients with alkaptonuria.
Safety data
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- AH0589000
- hs_code
- 29182900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 13 - Non Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P280a-P304+P340-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P305+P351+P338
Chemistry & industry
Pharmacology
Uses & manufacturing
Applications
UsesAn intermediate in the metabolism of tyrosine and phenylalanine. Occurs in plants and in the urine of alkaptonurics.
UsesHomogentisic acid may be used as an analytical reference standard for the quantification of the analyte in the following:Urine matrices using reversed-phase liquid chromatography tandem mass spectrometry (LC-MS/MS).Strawberry tree honey samples using reversed phase-high performance liquid chromatography (RP-HPLC) and ion chromatography (IC).It may also be used as an internal standard for the determination of ascorbic acid (AA) and uric acid (UA) in human plasma samples using high-pressure liquid chromatography–electrochemical detection (HPLC–ECD).
General DescriptionHomogentisic acid (HGA) is an intermediate formed during the catabolism of phenylalanine and tyrosine. Alkaptonuria, a metabolic disorder, is characterized by high levels of HGA in serum and urine due to the deficiency of the enzyme homogentisic acid oxidase, which is involved in the degradation of HGA.
Upstream & downstream products
Downstream products
Suppliers50 total
Additional notes
DefinitionChEBI: Homogentisic acid is a dihydroxyphenylacetic acid having the two hydroxy substituents at the 2- and 5-positions. It has a role as a human metabolite and a plant metabolite. It is a dihydroxyphenylacetic acid and a member of hydroquinones. It is functionally related to a phenylacetic acid. It is a conjugate acid of a homogentisate.
Related reactions
Linked notes
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