3-Hydroxyphenylacetic acid (CED0009915)

Record Information

Version

1.0

Creation Date

2016-05-25 18:08:33 UTC

Update Date

2026-04-02 23:45:19 UTC

SynCED ID

CED0009915

Secondary Accession Numbers

CHEM021624

Identification

Common Name

3-Hydroxyphenylacetic acid

Class

Small Molecule

Description

3-Hydroxyphenylacetic acid is an organic compound with the formula C8H8O3 and an average molecular weight of 152.15 g/mol. 3-Hydroxyphenylacetic acid belongs to the 1-hydroxy-4-unsubstituted benzenoids, a subclass of phenols within the organic compounds. It is further classified as part of the benzenoids superclass. This substance is found in or released from three recorded sources. These include household cleaning and consumer products, specifically perfumes within detergents and soaps as well as bleaching agents. Additionally, it is associated with electrical and electronic equipment, specifically conductors or conductive bodies characterized by the conductive materials.

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₈H₈O₃

Average Molecular Mass

152.147 g/mol

Monoisotopic Mass

152.047 g/mol

CAS Registry Number

621-37-4

IUPAC Name

2-(3-hydroxyphenyl)acetic acid

Traditional Name

3-hydroxyphenylacetic acid

SMILES

OC(=O)CC1=CC=CC(O)=C1

InChI Identifier

InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)

InChI Key

FVMDYYGIDFPZAX-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

biomarker (PMC9280929 )?

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	6.98 g/L	ALOGPS
logP	0.93	ALOGPS
logP	1.31	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	4	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	39.35 m³·mol⁻¹	ChemAxon
Polarizability	14.78 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum	splash10-03di-1940000000-6378ab49a38d6170a2c7	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-0a4l-2970000000-c0a0a7b13f6da1df88aa	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-0002-0950000000-26683d1d8cf72cac5bc1	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-03di-1940000000-6378ab49a38d6170a2c7	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-0a4l-2970000000-c0a0a7b13f6da1df88aa	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-01ot-0920000000-fe0044d1e19c78b17eb6	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0a4i-4900000000-6172123969b2e568c06a	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-004i-5930000000-ac6c8b167a6f6d3d0521	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0900000000-64f3b80f6fa4b2ca0d3a	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-066r-9600000000-cd1ada1ac0e33b3478b8	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-066r-9300000000-6a96a42ca7818fbc430d	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0900000000-acff5d00da3be2a5c74a	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0900000000-97c0564c13ebd3284f50	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-3900000000-a80e9eddf44bc0095f79	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014i-9000000000-96b630f0c24804af9aee	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00mo-9000000000-3efd8d8db4dc2eae90dd	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0fb9-2900000000-f3873a7ac7ad570e403d	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-9100000000-e90d6c5d8bf401d57e4e	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-1900000000-ce3129eea4958f02c7b6	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000f-9400000000-a325a8a905a878e9c037	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0900000000-ca93ecdc5cf66e6d1291	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0900000000-b499e6492f74c3b1cd54	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0900000000-95cdec832fdad733908a	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-052b-9600000000-17540945d3efb5ed0aee	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00ou-9300000000-9803bf9d8616a80e7c46	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0pb9-0900000000-7f6b0589d86943d38ebf	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0gdl-9000000000-7b58085ace82f3720778	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-7900000000-90df303e5b34b6440936	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0aor-8900000000-c3d8c3cc77f09dfc1966	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-066r-9600000000-caad87c7fb91abd4008c	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014i-9000000000-ed9d43f8071cb3809d6d	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-3900000000-2574b3874201938a274f	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0pvi-0900000000-83796f85fee1aa6c0403	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udr-0900000000-2c8a7cef25cc353fd182	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f79-0900000000-3df834bace0a8802e668	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0kto-9600000000-42568fc5a5b34539aa51	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0zfr-0900000000-163da322055a76a2c202	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0zfr-0900000000-06fd2ca96cf98a192ad7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-053r-2900000000-d43171f0cd0bce73a080	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0pb9-0900000000-ab435185b58d0f6b8e42	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-2900000000-4621be911eed22994c0b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05ox-9200000000-c5c8a9f69df17d396976	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0900000000-3f09649991cc4cfcf1ec	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0900000000-d646d1364c2d90798cb7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05mo-9300000000-279c919c1792a81d23b9	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, H₂O, experimental)	Not Available	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2583.0 Log mg/kg [1500:4600]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	PubChem
CEDs000511	Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.	Electrical & Electronic Equipment	PubChem
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	PubChem
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000555	Bleaching Agents?Bleaching agents are chemical substances used to whiten or lighten materials, often employed in various cleaning products for their stain removal and disinfecting properties.	Household cleaning & consumer products	PubChem
CEDs000561	Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.	Household cleaning & consumer products	PubChem
CEDs000592	Marine Propulsion Or Steering?Marine propulsion and steering systems often rely on various synthetic chemicals, including lubricants, fuels, and hydraulic fluids.	Marine, shipping & aquaculture	PubChem
CEDs000596	Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.	Agriculture & land management	PubChem
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	PubChem
CEDs000603	Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.	Agriculture & land management	PubChem
CEDs000606	Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.	Agriculture & land management	PubChem
CEDs000607	Rodenticides(1)?Rodenticides are synthetic chemicals specifically formulated to control rodent populations, serving as a crucial tool in managing pests that can damage crops and spread diseases.	Agriculture & land management	PubChem
CEDs000608	Rodenticides?Rodenticides are chemical substances specifically designed to control rodent populations by causing death through various mechanisms, including anticoagulation or neurotoxicity.	Agriculture & land management	PubChem
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000734	Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.	Building & Construction	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	PubChem
CEDs000742	Leather Tanning?Leather tanning is a process that transforms raw animal hides into durable leather through the application of various chemicals, including chromium salts, aldehydes, and vegetable tannins.	Textiles, leather & furnishings	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem
CEDs01189	Chocolate	Food, food processing & cookware	PMC6245372
CEDs01415	Honeydew	Food, food processing & cookware	PMC11275487

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.428 Applicability Domain 0.5 Statistical Significance 0.0049 Supporting Reference Compounds 472 E-value 38.4575
Click to view 3D structure	Aminodeoxyfutalosine synthase	Q5SK48	Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579)	Predicted (SEA)	Prediction Confidence Score 0.417 Applicability Domain 0.417 Statistical Significance 6.00e-05 Supporting Reference Compounds 1 E-value 0.467095
Click to view 3D structure	Carbonic anhydrase 2	Q3I4V7	Cryptococcus neoformans	Predicted (SEA)	Prediction Confidence Score 0.407 Applicability Domain 0.556 Statistical Significance 5.90e-04 Supporting Reference Compounds 60 E-value 4.5931
Click to view 3D structure	Carbonic anhydrase	Q5AJ71	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.407 Applicability Domain 0.556 Statistical Significance 7.70e-04 Supporting Reference Compounds 68 E-value 5.99439
Click to view 3D structure	p-hydroxybenzoate hydroxylase	P00438	Pseudomonas fluorescens	Predicted (SEA)	Prediction Confidence Score 0.395 Applicability Domain 0.395 Statistical Significance 2.20e-04 Supporting Reference Compounds 1 E-value 1.71268
Click to view 3D structure	Kynureninase	P70712	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.385 Applicability Domain 0.385 Statistical Significance 5.00e-05 Supporting Reference Compounds 1 E-value 0.389246
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.38 Applicability Domain 0.483 Statistical Significance 0.0074 Supporting Reference Compounds 332 E-value 57.3749
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.378 Applicability Domain 0.483 Statistical Significance 0.0079 Supporting Reference Compounds 372 E-value 61.8123
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	Prediction Confidence Score 0.374 Applicability Domain 0.467 Statistical Significance 0.0021 Supporting Reference Compounds 136 E-value 16.1148
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	Prediction Confidence Score 0.37 Applicability Domain 0.421 Statistical Significance 0.022 Supporting Reference Compounds 861 E-value 171.268
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.37 Applicability Domain 0.421 Statistical Significance 0.03 Supporting Reference Compounds 1103 E-value 233.859
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	Prediction Confidence Score 0.37 Applicability Domain 0.483 Statistical Significance 0.0029 Supporting Reference Compounds 151 E-value 22.5763
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.368 Applicability Domain 0.483 Statistical Significance 0.0107 Supporting Reference Compounds 407 E-value 83.6101
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	Prediction Confidence Score 0.365 Applicability Domain 0.458 Statistical Significance 0.0041 Supporting Reference Compounds 157 E-value 32.0739
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	Prediction Confidence Score 0.365 Applicability Domain 0.458 Statistical Significance 0.0045 Supporting Reference Compounds 165 E-value 34.7208
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	Prediction Confidence Score 0.36 Applicability Domain 0.421 Statistical Significance 0.0288 Supporting Reference Compounds 532 E-value 224.284
Click to view 3D structure	Delta-type opioid receptor	P41143	Humans	Predicted (SEA)	Prediction Confidence Score 0.36 Applicability Domain 0.421 Statistical Significance 0.0312 Supporting Reference Compounds 427 E-value 242.578
Click to view 3D structure	DNA helicase IV	P15038	Escherichia coli K-12	Predicted (SEA)	Prediction Confidence Score 0.356 Applicability Domain 0.356 Statistical Significance 7.00e-05 Supporting Reference Compounds 1 E-value 0.544945
Click to view 3D structure	Gamma-hydroxybutyrate receptor	Q6RY99	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.348 Applicability Domain 0.5 Statistical Significance 3.00e-05 Supporting Reference Compounds 2 E-value 0.233548
Click to view 3D structure	17-beta-hydroxysteroid dehydrogenase type 2	P37059	Humans	Predicted (SEA)	Prediction Confidence Score 0.342 Applicability Domain 0.379 Statistical Significance 0.0014 Supporting Reference Compounds 44 E-value 10.7432
Click to view 3D structure	Aldo-keto reductase family 1 member B1	P15121	Humans	Predicted (SEA)	Prediction Confidence Score 0.341 Applicability Domain 0.433 Statistical Significance 0.0034 Supporting Reference Compounds 84 E-value 26.4687
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	Prediction Confidence Score 0.339 Applicability Domain 0.421 Statistical Significance 0.0413 Supporting Reference Compounds 527 E-value 321.517
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	Prediction Confidence Score 0.338 Applicability Domain 0.38 Statistical Significance 0.0081 Supporting Reference Compounds 192 E-value 62.9022
Click to view 3D structure	Prostaglandin G/H synthase 2	Q05769	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.337 Applicability Domain 0.417 Statistical Significance 0.0013 Supporting Reference Compounds 43 E-value 10.0426
Click to view 3D structure	Calcium/calmodulin-dependent protein kinase type II subunit alpha	Q9UQM7	Humans	Predicted (SEA)	Prediction Confidence Score 0.336 Applicability Domain 0.556 Statistical Significance 0.0182 Supporting Reference Compounds 271 E-value 141.53