policresulen (CED0023090)

Record Information

Version

1.0

Creation Date

2016-06-03 10:52:34 UTC

Update Date

2026-08-22 00:21:10 UTC

Accession Number

CHEM043396

Identification

Common Name

policresulen

Class

Small Molecule

Description

Policresulen is an organic compound with the formula C7H8O4S and an average molecular weight of 188.20 g/mol. Policresulen belongs to the benzenesulfonic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It is found in or released from two recorded sources: pharmaceuticals & veterinary products, specifically as antiseptics and disinfectants, and gynecologicals. Recorded exposure routes for this compound include buccal, oral, and vaginal administration.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Hydroxymethylbenzenesulfonate	Generator
Hydroxymethylbenzenesulfonic acid	Generator
Hydroxymethylbenzenesulphonate	Generator

Chemical Formula

C₇H₈O₄S

Average Molecular Mass

188.200 g/mol

Monoisotopic Mass

188.014 g/mol

CAS Registry Number

9011-02-3

IUPAC Name

2-(hydroxymethyl)benzene-1-sulfonic acid

Traditional Name

2-(hydroxymethyl)benzenesulfonic acid

SMILES

OCC1=CC=CC=C1S(O)(=O)=O

InChI Identifier

InChI=1S/C7H8O4S/c8-5-6-3-1-2-4-7(6)12(9,10)11/h1-4,8H,5H2,(H,9,10,11)

InChI Key

PUVZCXOXLTYJCV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonic acids and derivatives

Direct Parent

Benzenesulfonic acids and derivatives

Alternative Parents

Substituents

Benzenesulfonate
Arylsulfonic acid or derivatives
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
Benzyl alcohol
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Alcohol
Primary alcohol
Organosulfur compound
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	13.3 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-1.7	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	43.5 m³·mol⁻¹	ChemAxon
Polarizability	17.03 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00dr-0900000000-d48179b56f0584832731	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05fr-1900000000-91d221d88a4193594e2a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-9000000000-eb737b2cbf9d99025281	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-8697c93bf04cff8dabaf	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4r-2900000000-87588826a9a68d783fac	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-9200000000-d8bd53912e2c106c32d4	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
3586.0	Log mg/kg	[2000:6400]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
312	Antiseptics and disinfectants	Healthcare, pharmaceuticals & veterinary products	Not Available
316	Gynecologicals	Healthcare, pharmaceuticals & veterinary products	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	Matrix metalloproteinase-14	P50281	Humans	Predicted (SEA)	278.545
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	488.737
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	216.888
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	121.99
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	476.749
Click to view 3D structure	Macrophage metalloelastase	P39900	Humans	Predicted (SEA)	248.028
Click to view 3D structure	Collagenase 3	P45452	Humans	Predicted (SEA)	339.5
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	407.307
Click to view 3D structure	Carbonate dehydratase	B2V8E3	Sulfurihydrogenibium sp. (strain YO3AOP1)	Predicted (SEA)	44.4519
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	363.789
Click to view 3D structure	Astrosclerin-3	A6YCJ1	Astrosclera willeyana	Predicted (SEA)	46.1646
Click to view 3D structure	Carbonic anhydrase	O24855	Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)	Predicted (SEA)	45.1525
Click to view 3D structure	Alpha carbonic anhydrase	B5SU02	Stylophora pistillata	Predicted (SEA)	43.0506
Click to view 3D structure	Carbonic anhydrase, alpha family	Q31FD6	Thiomicrospira crunogena	Predicted (SEA)	44.4519
Click to view 3D structure	Carbonic anhydrase	C0IX24	Stylophora pistillata	Predicted (SEA)	43.0506
Click to view 3D structure	Carbonic anhydrase 15	Q99N23	Mus musculus	Predicted (SEA)	83.7658
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	140.829
Click to view 3D structure	Matrix metalloproteinase-9	P14780	Humans	Predicted (SEA)	455.496
Click to view 3D structure	Carbonic anhydrase 2	Q3I4V7	Cryptococcus neoformans	Predicted (SEA)	74.7353
Click to view 3D structure	Carbonic anhydrase	Q5AJ71	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	Predicted (SEA)	90.6943
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	499.403
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	183.646
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	237.674
Click to view 3D structure	Carbonic anhydrase	Q6FTL6	Candida glabrata CBS 138	Predicted (SEA)	93.8862
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	282.203