ContaminantDB: Adesulfone sodium

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:46:41 UTC

Update Date

2016-11-09 01:15:29 UTC

Accession Number

CHEM016892

Identification

Common Name

Adesulfone sodium

Class

Small Molecule

Description

Contaminant Sources

HMDB Contaminants - Urine
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sulfoxone sodium	Kegg
Diasone sodium	Kegg
Sulphoxone sodium	Generator
Adesulphone sodium	Generator
Sulfoxone	MeSH
Diasone	MeSH
Aldesulfon sodium	MeSH
Sulfoxone, disodium salt	MeSH
Disodium [(4-{4-[(sulfinatomethyl)amino]benzenesulfonyl}phenyl)amino]methanesulfinic acid	Generator
Disodium [(4-{4-[(sulphinatomethyl)amino]benzenesulphonyl}phenyl)amino]methanesulphinate	Generator
Disodium [(4-{4-[(sulphinatomethyl)amino]benzenesulphonyl}phenyl)amino]methanesulphinic acid	Generator

Chemical Formula

C₁₄H₁₄N₂Na₂O₆S₃

Average Molecular Mass

448.445 g/mol

Monoisotopic Mass

447.981 g/mol

CAS Registry Number

144-75-2

IUPAC Name

disodium [(4-{4-[(sulfinatomethyl)amino]benzenesulfonyl}phenyl)amino]methanesulfinate

Traditional Name

disodium [(4-{4-[(sulfinatomethyl)amino]benzenesulfonyl}phenyl)amino]methanesulfinate

SMILES

[Na+].[Na+].[O-]S(=O)CNC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NCS([O-])=O)C=C1

InChI Identifier

InChI=1S/C14H16N2O6S3.2Na/c17-23(18)9-15-11-1-5-13(6-2-11)25(21,22)14-7-3-12(4-8-14)16-10-24(19)20;;/h1-8,15-16H,9-10H2,(H,17,18)(H,19,20);;/q;2*+1/p-2

InChI Key

AZBNFLZFSZDPQF-UHFFFAOYSA-L

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonyl compounds

Direct Parent

Benzenesulfonyl compounds

Alternative Parents

Substituents

Benzenesulfonyl group
Phenylalkylamine
Secondary aliphatic/aromatic amine
Sulfone
Sulfonyl
Sulfinic acid derivative
Alkanesulfinic acid or derivatives
Alkanesulfinic acid
Secondary amine
Organic alkali metal salt
Amine
Organic zwitterion
Organic salt
Organic sodium salt
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organosulfur compound
Organonitrogen compound
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

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	3.19 g/L	ALOGPS
logP	1.79	ALOGPS
logP	1.27	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	1.7	ChemAxon
pKa (Strongest Basic)	-0.056	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	138.46 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	94.71 m³·mol⁻¹	ChemAxon
Polarizability	38.61 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0001900000-59a83a6b73bfc0eadaeb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08fv-0169300000-269f3a77b79d1e08ab52	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00mo-3930000000-dcf08bcf9f2fdc2ef035	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000900000-d4ab508ff81744d5b848	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0000900000-d4ab508ff81744d5b848	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0000900000-d4ab508ff81744d5b848	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

DBSALT000408

HMDB ID

Not Available

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

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

8954

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

Adesulfone sodium (CHEM016892)

Structure for CHEM016892: Adesulfone sodium