Homogentisic Acid

HCID 780CAS 451-13-8

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

Homogentisic acid451-13-82,5-Dihydroxyphenylacetic acid2-(2,5-dihydroxyphenyl)acetic acidAlcaptonHomogentisinic acidHomogentisate acidhomogentisate2,5-Dihydroxybenzeneacetic acid2,5-Dihydroxy-alpha-toluic acidBenzeneacetic acid, 2,5-dihydroxy-2,5-Dihydroxyphenylacetate
Show more names
Melanic acidhomogentisicaciHOMOGENTISIC ACID(RG)Homogentisic Acid >Homogentisic Acid, ≥ 97.0%
NP8UE6VF08NSC-88940DTXSID1060005CHEBI:44747CHEBI:16169Acid, HomogentisicRefChem:788461DTXCID6040375

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

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Organic Acids
Drugs · 2 items

Pharmaceuticals -> Metabolite of Diclofenac

Pharmaceuticals -> Listed in ZINC15

LogP · 2 items

0.86

0.86

Solubility850 mg/mL at 25 °C
Melting Point153 °C
Vapor Pressure0.00000082 [mmHg]

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.

Safety & regulation

GHS classification

GHS Classification · 4 items

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

Hazards SummaryCauses changes in urine composition in 5-day intermittent intraperitoneal studies of rats; [RTECS] A skin and strong eye irritant; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Toxicology

Treatment · 1 item

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 · 1 item

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 · 1 item

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.

Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).

Safety data

wgk
3
tsca
TSCA listed
rtecs
AH0589000
hs_code
29182900
risk_code
36/37/38
Signal word
Warning

Chemistry & industry

Pharmacology

Tissue LocationsCartilage
Cellular LocationsCytoplasm
Metabolite PathwaysAlkaptonuria

Uses & manufacturing

UsesFound in plants and in the urine of alkaptonurics; A product of tyrosine and phenylalanine metabolism; [Merck Index]
General Manufacturing InformationBenzeneacetic acid, 2,5-dihydroxy-: ACTIVE
Applications · 3 items

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

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]
Additional notes · 1 item

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

9 records

Linked notes

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