ContaminantDB: p,p'-oxybis(benzenesulfonyl hydrazide)

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:44:04 UTC

Update Date

2016-11-09 01:15:09 UTC

Accession Number

CHEM015128

Identification

Common Name

p,p'-oxybis(benzenesulfonyl hydrazide)

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
4,4'-Oxydibenzenesulphonohydrazide	Generator

Chemical Formula

C₁₂H₁₄N₄O₅S₂

Average Molecular Mass

358.390 g/mol

Monoisotopic Mass

358.041 g/mol

CAS Registry Number

80-51-3

IUPAC Name

4-[4-(hydrazinesulfonyl)phenoxy]benzene-1-sulfonohydrazide

Traditional Name

4-[4-(hydrazinesulfonyl)phenoxy]benzenesulfonohydrazide

SMILES

NNS(=O)(=O)C1=CC=C(OC2=CC=C(C=C2)S(=O)(=O)NN)C=C1

InChI Identifier

InChI=1S/C12H14N4O5S2/c13-15-22(17,18)11-5-1-9(2-6-11)21-10-3-7-12(8-4-10)23(19,20)16-14/h1-8,15-16H,13-14H2

InChI Key

NBOCQTNZUPTTEI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
Diaryl ether
Benzenesulfonamide
Benzenesulfonyl group
Phenoxy compound
Phenol ether
Sulfonohydrazide
Hydrazinosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Ether
Organic oxide
Organosulfur compound
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
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	0.091 g/L	ALOGPS
logP	1.23	ALOGPS
logP	0.093	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	9.89	ChemAxon
pKa (Strongest Basic)	1.89	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	153.61 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	85.58 m³·mol⁻¹	ChemAxon
Polarizability	32.69 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	splash10-0a4i-0009000000-767d99668c0f945ddf56	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0c00-1449000000-81471d7fca2cb0cc2527	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0079-6981000000-34e1ac8955b09d699e6c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0009000000-248577c2cf3ad46b9000	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-1119000000-aa18929a6b102a07ee12	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-9500000000-ab12c20561ad182acffe	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

Not Available

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

6649

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

p,p'-oxybis(benzenesulfonyl hydrazide) (CHEM015128)

Structure for CHEM015128: p,p'-oxybis(benzenesulfonyl hydrazide)