3-fluorobenzenesulfinic acid (CED0311099)

Record Information

Version

1.0

Creation Date

2026-09-01 09:36:43 UTC

Update Date

2026-09-01 09:36:43 UTC

SynCED ID

CED0311099

Secondary Accession Numbers

CHEM356851

Identification

Common Name

3-fluorobenzenesulfinic acid

Class

Small Molecule

Description

3-fluorobenzenesulfinic acid is a chemical compound with the formula C6H5FO2S. It has an average molecular weight of 160.17 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₆H₅FO₂S

Average Molecular Mass

Not Available

Monoisotopic Mass

159.999 g/mol

CAS Registry Number

105847-35-6

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

C1=CC(=CC(=C1)S(=O)O)F

InChI Identifier

InChI=1S/C6H5FO2S/c7-5-2-1-3-6(4-5)10(8)9/h1-4H,(H,8,9)

InChI Key

SEFXPGUSSHQBKV-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

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
262.0 Log mg/kg [150:470]	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
CEDs000631	Anthraquinone Dyes?Anthraquinone dyes are a class of synthetic organic compounds characterized by their vibrant colors and stability, making them widely used in various applications, particularly in coloring textiles and leather.	Textiles, leather & furnishings	PubChem

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	Muscarinic acetylcholine receptor M5	P08912	Humans	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.344 Statistical Significance 0.0776 Supporting Reference Compounds 266 E-value 603.954
Click to view 3D structure	Metabotropic glutamate receptor 5	P41594	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.344 Statistical Significance 0.0169 Supporting Reference Compounds 89 E-value 131.254
Click to view 3D structure	BDNF/NT-3 growth factors receptor	Q16620	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.271 Low confidence Statistical Significance 0.2672 Supporting Reference Compounds 721 E-value 2079.9
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.271 Low confidence Statistical Significance 0.3452 Supporting Reference Compounds 1157 E-value 2687.35
Click to view 3D structure	cAMP-dependent protein kinase catalytic subunit alpha	P17612	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.271 Low confidence Statistical Significance 0.2548 Supporting Reference Compounds 735 E-value 1983.29
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.271 Low confidence Statistical Significance 0.3033 Supporting Reference Compounds 967 E-value 2361.09
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.271 Low confidence Statistical Significance 0.2919 Supporting Reference Compounds 906 E-value 2272.42
Click to view 3D structure	Ribosomal protein S6 kinase alpha-3	P51812	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.271 Low confidence Statistical Significance 0.2587 Supporting Reference Compounds 733 E-value 2013.65
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.271 Low confidence Statistical Significance 0.3812 Supporting Reference Compounds 1660 E-value 2967.77
Click to view 3D structure	Glycogen synthase kinase-3 alpha	P49840	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.271 Low confidence Statistical Significance 0.2752 Supporting Reference Compounds 754 E-value 2142.49
Click to view 3D structure	Serine/threonine-protein kinase Chk1	O14757	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.271 Low confidence Statistical Significance 0.2732 Supporting Reference Compounds 807 E-value 2126.84
Click to view 3D structure	Rho-associated protein kinase 1	Q13464	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.271 Low confidence Statistical Significance 0.2846 Supporting Reference Compounds 834 E-value 2215.59
Click to view 3D structure	Aurora kinase B	Q96GD4	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.271 Low confidence Statistical Significance 0.3156 Supporting Reference Compounds 1017 E-value 2457.23
Click to view 3D structure	Cyclin-dependent kinase 5	Q00535	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.271 Low confidence Statistical Significance 0.2662 Supporting Reference Compounds 779 E-value 2072.35
Click to view 3D structure	Serine/threonine-protein kinase Nek2	P51955	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.271 Low confidence Statistical Significance 0.2452 Supporting Reference Compounds 660 E-value 1908.79
Click to view 3D structure	LIM domain kinase 1	P53667	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.271 Low confidence Statistical Significance 0.2205 Supporting Reference Compounds 565 E-value 1716.73
Click to view 3D structure	Mitogen-activated protein kinase 8	P45983	Humans	Predicted (SEA)	Prediction Confidence Score 0.256 Applicability Domain 0.271 Low confidence Statistical Significance 0.2912 Supporting Reference Compounds 782 E-value 2266.74
Click to view 3D structure	Serine/threonine-protein kinase PAK 4	O96013	Humans	Predicted (SEA)	Prediction Confidence Score 0.256 Applicability Domain 0.271 Low confidence Statistical Significance 0.2649 Supporting Reference Compounds 728 E-value 2062.15
Click to view 3D structure	Receptor-type tyrosine-protein kinase FLT3	P36888	Humans	Predicted (SEA)	Prediction Confidence Score 0.256 Applicability Domain 0.271 Low confidence Statistical Significance 0.3533 Supporting Reference Compounds 1274 E-value 2750.49
Click to view 3D structure	Rho-associated protein kinase 2	O75116	Humans	Predicted (SEA)	Prediction Confidence Score 0.256 Applicability Domain 0.271 Low confidence Statistical Significance 0.2872 Supporting Reference Compounds 811 E-value 2235.91
Click to view 3D structure	Cyclin-dependent kinase 2	P24941	Humans	Predicted (SEA)	Prediction Confidence Score 0.256 Applicability Domain 0.271 Low confidence Statistical Significance 0.3138 Supporting Reference Compounds 1029 E-value 2443.14
Click to view 3D structure	Serine/threonine-protein kinase 3	Q13188	Humans	Predicted (SEA)	Prediction Confidence Score 0.256 Applicability Domain 0.271 Low confidence Statistical Significance 0.2374 Supporting Reference Compounds 641 E-value 1847.83
Click to view 3D structure	Tyrosine-protein kinase Lck	P06239	Humans	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.271 Low confidence Statistical Significance 0.3808 Supporting Reference Compounds 1130 E-value 2964.34
Click to view 3D structure	Protein kinase C delta type	Q05655	Humans	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.271 Low confidence Statistical Significance 0.2608 Supporting Reference Compounds 681 E-value 2030.54
Click to view 3D structure	Serine/threonine-protein kinase D2	Q9BZL6	Humans	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.271 Low confidence Statistical Significance 0.2586 Supporting Reference Compounds 604 E-value 2013.26