2-phenyl-2-sulfanylacetic acid (CED0218437)

Record Information

Version

1.0

Creation Date

2026-08-25 04:19:54 UTC

Update Date

2026-08-25 04:19:54 UTC

Accession Number

CHEM259447

Identification

Common Name

2-phenyl-2-sulfanylacetic acid

Class

Small Molecule

Description

2-phenyl-2-sulfanylacetic acid belongs to the benzene and substituted derivatives, a class of benzenoids within the organic compounds. This compound has the formula C8H8O2S and an average molecular weight of 168.21 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₈H₈O₂S

Average Molecular Mass

168.210 g/mol

Monoisotopic Mass

168.025 g/mol

CAS Registry Number

4695-09-4

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C8H8O2S/c9-8(10)7(11)6-4-2-1-3-5-6/h1-5,7,11H,(H,9,10)

InChI Key

QYIGFZOHYGYBLX-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

Not Available

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

Not Available

Spectra

Not Available

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2056.0	Log mg/kg	[1200:3700]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
511	Conductors Or Conductive Bodies Characterised By The Conductive Materials	Electrical & Electronic Equipment	Not Available
519	Electrodes	Electrical & Electronic Equipment	Not Available
561	Perfumes Within Detergents And Soaps	Household cleaning & consumer products	Not Available
563	Soap Detergents	Household cleaning & consumer products	Not Available
583	Anchoring Equipment	Marine, shipping & aquaculture	Not Available
605	Pest Repellants	Agriculture & land management	Not Available
609	Aftershave	Personal care & cosmetics	Not Available
610	Aftersun Products	Personal care & cosmetics	Not Available
611	Anti Perspirants Or Body Deoderants	Personal care & cosmetics	Not Available
613	Depilatories	Personal care & cosmetics	Not Available
614	Essential Oils Or Perfumes	Personal care & cosmetics	Not Available
615	Eye Makeup Products	Personal care & cosmetics	Not Available
616	Face Mask Cosmetics	Personal care & cosmetics	Not Available
617	Lip Care Products	Personal care & cosmetics	Not Available
618	Lip Makeup Products	Personal care & cosmetics	Not Available
696	Nanotechnology	Industrial manufacturing & chemical processing	Not Available
734	Coating Compositions	Building & Construction	Not Available
739	Inks	Paper, pulp & fiber products	Not Available
744	Water, Wastewater, & Sewage Treatment	Wastewater, sanitation & biosolids	Not Available

Pathways

0 pathways

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	Mandelate racemase	P11444	Pseudomonas putida	Predicted (SEA)	0.311397
Click to view 3D structure	Carboxypeptidase A1	P00730	Bos taurus	Predicted (SEA)	2.56902
Click to view 3D structure	Histone deacetylase 4	P56524	Humans	Predicted (SEA)	79.2505
Click to view 3D structure	Mast cell carboxypeptidase A	P15088	Humans	Predicted (SEA)	7.16213
Click to view 3D structure	Histone deacetylase 1	Q13547	Humans	Predicted (SEA)	313.81
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	47.4102
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	77.7714
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	321.595
Click to view 3D structure	Neprilysin	P08473	Humans	Predicted (SEA)	59.1654
Click to view 3D structure	Histone deacetylase 7	Q8WUI4	Humans	Predicted (SEA)	84.6221
Click to view 3D structure	Histone deacetylase 5	Q9UQL6	Humans	Predicted (SEA)	98.09
Click to view 3D structure	Kynureninase	P70712	Rattus norvegicus	Predicted (SEA)	1.86838
Click to view 3D structure	Prostaglandin G/H synthase 1	P05979	Ovis aries	Predicted (SEA)	36.8227
Click to view 3D structure	Neprilysin	P08049	Oryctolagus cuniculus	Predicted (SEA)	86.4905
Click to view 3D structure	Carboxypeptidase A1	P15085	Humans	Predicted (SEA)	25.3788
Click to view 3D structure	Angiotensin-converting enzyme	P12821	Humans	Predicted (SEA)	124.792
Click to view 3D structure	Kynureninase	Q16719	Humans	Predicted (SEA)	1.55698
Click to view 3D structure	Glutamate receptor ionotropic, kainate 3	P42264	Rattus norvegicus	Predicted (SEA)	5.44945
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	231.913
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	6.22794
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	20.4743
Click to view 3D structure	Solute carrier family 22 member 6	Q4U2R8	Humans	Predicted (SEA)	3.42537
Click to view 3D structure	Histone deacetylase 2	Q92769	Humans	Predicted (SEA)	302.055
Click to view 3D structure	Prostaglandin G/H synthase 2	P79208	Ovis aries	Predicted (SEA)	21.4864
Click to view 3D structure	Nicotinate phosphoribosyltransferase	Q6XQN6	Humans	Predicted (SEA)	4.82665