picosulfuric acid (CED0039400)

Record Information

Version

1.0

Creation Date

2016-06-03 10:04:40 UTC

Update Date

2026-08-19 23:15:06 UTC

Accession Number

CHEM042675

Identification

Common Name

picosulfuric acid

Class

Small Molecule

Description

picosulfuric acid is an organic compound with the formula C18H15NO8S2 and an average molecular weight of 437.44 g/mol. picosulfuric acid belongs to the diphenylmethanes, a subclass of benzene and substituted derivatives within the organic compounds. This compound is found in or released from four recorded sources: food preservation (Food, food processing & cookware), drugs for constipation (Healthcare, pharmaceuticals & veterinary products), electrically stimulated smoking devices (Electrical & Electronic Equipment), and non electric simulated smoking devices (Household cleaning & consumer products). The recorded exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Picosulfate	Generator
Picosulphate	Generator
Picosulphuric acid	Generator
{4-[(pyridin-2-yl)[4-(sulfooxy)phenyl]methyl]phenyl}oxidanesulfonate	Generator
{4-[(pyridin-2-yl)[4-(sulphooxy)phenyl]methyl]phenyl}oxidanesulphonate	Generator
{4-[(pyridin-2-yl)[4-(sulphooxy)phenyl]methyl]phenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₁₈H₁₅NO₈S₂

Average Molecular Mass

437.440 g/mol

Monoisotopic Mass

437.024 g/mol

CAS Registry Number

10040-34-3

IUPAC Name

{4-[(pyridin-2-yl)[4-(sulfooxy)phenyl]methyl]phenyl}oxidanesulfonic acid

Traditional Name

(4-{pyridin-2-yl[4-(sulfooxy)phenyl]methyl}phenyl)oxidanesulfonic acid

SMILES

OS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N1

InChI Identifier

InChI=1S/C18H15NO8S2/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25/h1-12,18H,(H,20,21,22)(H,23,24,25)

InChI Key

UJIDKYTZIQTXPM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Phenylsulfate
Arylsulfate
Phenoxy compound
Pyridine
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Organic sulfuric acid or derivatives
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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

Property	Value	Source
Water Solubility	0.018 g/L	ALOGPS
logP	-0.05	ALOGPS
logP	-1.5	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	4.08	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	140.09 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	101.83 m³·mol⁻¹	ChemAxon
Polarizability	40.3 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0a6r-1259100000-7e6ee977bb3caa1ed5f2	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0000900000-783cccae61b185ca288a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052r-1039800000-f2bc3ee5b9112a53641f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fba-5198300000-7d73c6fadd6234d4ba6a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0000900000-20d59cbe29f4e02ce7d3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4r-0039400000-070acf6d9868f5b5a13c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00ai-7096000000-d5cfeb4dccff22c7ace1	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

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
5761.0	Log mg/kg	[3200:10000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
253	Drugs for constipation	Healthcare, pharmaceuticals & veterinary products	Not Available
518	Electrically Stimulated Smoking Devices	Electrical & Electronic Equipment	Not Available
545	Food Preservation	Food, food processing & cookware	Not Available
559	Non Electric Simulated Smoking Devices	Household cleaning & consumer products	Not Available
613	Depilatories	Personal care & cosmetics	Not Available
642	Footwear	Textiles, leather & furnishings	Not Available

Pathways

1 pathway

Picosulfuric acid Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	473.323
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	999.039
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	308.828
Click to view 3D structure	G-protein coupled receptor 55	Q9Y2T6	Humans	Predicted (SEA)	66.094
Click to view 3D structure	G protein-activated inward rectifier potassium channel 1	P48549	Humans	Predicted (SEA)	0.778492
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	2723.32
Click to view 3D structure	Histamine H1 receptor	P35367	Humans	Predicted (SEA)	939.329
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	1149.83
Click to view 3D structure	Luciferin 4-monooxygenase	P08659	Photinus pyralis	Predicted (SEA)	415.871
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	1150.84
Click to view 3D structure	ATP-dependent molecular chaperone HSP82	C4YTQ8	Candida albicans (strain WO-1) (Yeast)	Predicted (SEA)	537.705
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	1126.09
Click to view 3D structure	Histamine H1 receptor	P31390	Rattus norvegicus	Predicted (SEA)	243.357
Click to view 3D structure	Nonstructural protein 1	Q194T2	Influenza A virus	Predicted (SEA)	176.951
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	1436.32
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	1322.19
Click to view 3D structure	Kynurenine 3-monooxygenase	Q84HF5	Pseudomonas fluorescens	Predicted (SEA)	22.6541
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	3112.1
Click to view 3D structure	Carbonic anhydrase	Q5AJ71	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	Predicted (SEA)	278.856
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	4054.39
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	3236.19
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	4343.75
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	4846.19
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	5211.3
Click to view 3D structure	Beta-lactamase	Q44079	Aeromonas hydrophila	Predicted (SEA)	36.5113