ContaminantDB: taurolidine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 12:57:08 UTC

Update Date

2026-05-14 19:22:00 UTC

Accession Number

CHEM045223

Identification

Common Name

taurolidine

Class

Small Molecule

Description

Taurolidine has been investigated for the prevention of Central Venous Catheter, Home Parenteral Nutrition, and Catheter-Related Infections.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Bis- (1,1-dioxoperhydro-1,2,4-thiadiazinyl-4)methane	MeSH
Tauroflex	MeSH
Taurolin	MeSH
4,4'-Methylenebis-(tetrahydro-1,2,4-thiadiazine- 1,1-dioxide)	MeSH
Bis(1,1-dioxo-perhydro-1,2,4-thiadiazinyl-4)methane	MeSH
Tauroline	MeSH

Chemical Formula

C₇H₁₆N₄O₄S₂

Average Molecular Mass

284.350 g/mol

Monoisotopic Mass

284.061 g/mol

CAS Registry Number

19388-87-5

IUPAC Name

4-[(1,1-dioxo-1lambda6,2,4-thiadiazinan-4-yl)methyl]-1lambda6,2,4-thiadiazinane-1,1-dione

Traditional Name

4-[(1,1-dioxo-1lambda6,2,4-thiadiazinan-4-yl)methyl]-1lambda6,2,4-thiadiazinane-1,1-dione

SMILES

O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1

InChI Identifier

InChI=1S/C7H16N4O4S2/c12-16(13)3-1-10(5-8-16)7-11-2-4-17(14,15)9-6-11/h8-9H,1-7H2

InChI Key

AJKIRUJIDFJUKJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as thiadiazinanes. These are organic heterocyclic compounds containing a six-membered saturated heterocycle with two nitrogen, one sulfur, and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thiadiazinanes

Sub Class

Not Available

Direct Parent

Thiadiazinanes

Alternative Parents

Substituents

Thiadiazinane
Organosulfonic acid amide
Organic sulfonic acid amide
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Azacycle
Aminal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	16.2 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-2.5	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	10.53	ChemAxon
pKa (Strongest Basic)	1.97	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	98.82 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	60.73 m³·mol⁻¹	ChemAxon
Polarizability	26.08 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	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	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6u-8940000000-7b75be2f3e66c75e7051	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1190000000-9261932b0598a6eb5c7a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0bvu-3960000000-ca2b0ea586790939b145	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a7j-9400000000-24d2cad45842aa4bf094	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9050000000-a65444728117f8968411	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-0950000000-0be64a075f5691e23e32	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ox-9000000000-fb10f45568362c50bab5	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB12473

HMDB ID

HMDB0258744

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Taurolidine

Chemspider ID

27486

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

taurolidine (CHEM045223)

Structure for CHEM045223: taurolidine