ContaminantDB: para-Dimethylaminoazobenzenediazo sodium sulfonate

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

Record Information

Version

1.0

Creation Date

2016-05-20 16:12:10 UTC

Update Date

2016-11-09 01:15:19 UTC

Accession Number

CHEM016040

Identification

Common Name

<i>para</i>-Dimethylaminoazobenzenediazo sodium sulfonate

Class

Small Molecule

Description

Not Available

Contaminant Sources

IARC Carcinogens Group 3
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Para-dimethylaminoazobenzenediazo sodium sulfonate	Kegg
Para-dimethylaminoazobenzenediazo sodium sulfonic acid	Generator
Para-dimethylaminoazobenzenediazo sodium sulphonate	Generator
Para-dimethylaminoazobenzenediazo sodium sulphonic acid	Generator
Sodium N-{[4-(dimethylamino)phenyl]imino}sulfamic acid	Generator
Sodium N-{[4-(dimethylamino)phenyl]imino}sulphamate	Generator
Sodium N-{[4-(dimethylamino)phenyl]imino}sulphamic acid	Generator
Sodium;n-[4-(dimethylamino)phenyl]iminosulfamic acid	Generator
Sodium;n-[4-(dimethylamino)phenyl]iminosulphamate	Generator
Sodium;n-[4-(dimethylamino)phenyl]iminosulphamic acid	Generator
Dexon (fungicide), sodium salt	MeSH
Dexon	MeSH
Fenaminosulf	MeSH
Dexon (fungicide)	MeSH
P-Dimethylaminodiazobenzenesulfonic acid	MeSH

Chemical Formula

C₈H₁₀N₃NaO₃S

Average Molecular Mass

251.240 g/mol

Monoisotopic Mass

251.034 g/mol

CAS Registry Number

140-56-7

IUPAC Name

sodium N-{[4-(dimethylamino)phenyl]imino}sulfamate

Traditional Name

sodium N-{[4-(dimethylamino)phenyl]imino}sulfamate

SMILES

[Na+].CN(C)C1=CC=C(C=C1)N=NS([O-])(=O)=O

InChI Identifier

InChI=1S/C8H11N3O3S.Na/c1-11(2)8-5-3-7(4-6-8)9-10-15(12,13)14;/h3-6H,1-2H3,(H,12,13,14);/q;+1/p-1

InChI Key

IWDQPCIQCXRBQP-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Dialkylarylamines

Alternative Parents

Substituents

Dialkylarylamine
Aniline or substituted anilines
Monocyclic benzene moiety
Benzenoid
Organic sulfuric acid or derivatives
Organic alkali metal salt
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic sodium salt
Organopnictogen compound
Organic oxygen compound
Organic salt
Organic zwitterion
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organic molecular entity (CHEBI:82078 )

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	0.56 g/L	ALOGPS
logP	2.25	ALOGPS
logP	0.28	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	3.49	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	85.16 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	57.2 m³·mol⁻¹	ChemAxon
Polarizability	22.06 Å³	ChemAxon
Number of Rings	1	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	splash10-0fka-0930000000-be7197dd1fe5396a6e2a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0910000000-ef931254dc15a98f0036	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05gi-2900000000-8a91c58cc5945d2179bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0190000000-5fe2f4af18f1773fd8bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0w29-0290000000-5bc802c082f580a79591	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0nmi-1960000000-39176b8143fb0b3dcc26	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

8807

Kegg Compound ID

C18937

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

<i>para</i>-Dimethylaminoazobenzenediazo sodium sulfonate (CHEM016040)

Structure for CHEM016040: <i>para</i>-Dimethylaminoazobenzenediazo sodium sulfonate