ContaminantDB: 1-Naphthalenesulfonic acid, 3-hydroxy-4-[2-(2-hydroxy-1-naphthalenyl)diazenyl]-, sodium salt (1:1)

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:35:45 UTC

Update Date

2016-11-09 01:14:21 UTC

Accession Number

CHEM011264

Identification

Common Name

1-Naphthalenesulfonic acid, 3-hydroxy-4-[2-(2-hydroxy-1-naphthalenyl)diazenyl]-, sodium salt (1:1)

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sodium 3-hydroxy-4-[(e)-2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]naphthalene-1-sulfonate	Generator
Sodium 3-hydroxy-4-[(e)-2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]naphthalene-1-sulphonate	Generator
Sodium 3-hydroxy-4-[(e)-2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]naphthalene-1-sulphonic acid	Generator

Chemical Formula

C₂₀H₁₄N₂NaO₅S

Average Molecular Mass

417.390 g/mol

Monoisotopic Mass

417.052 g/mol

CAS Registry Number

2538-85-4

IUPAC Name

sodium 3-hydroxy-4-[(E)-2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]naphthalene-1-sulfonic acid

Traditional Name

sodium 3-hydroxy-4-[(E)-2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]naphthalene-1-sulfonic acid

SMILES

[Na+].OC1=C(\N=N\C2=C(O)C=C(C3=CC=CC=C23)S(O)(=O)=O)C2=CC=CC=C2C=C1

InChI Identifier

InChI=1S/C20H14N2O5S.Na/c23-16-10-9-12-5-1-2-6-13(12)19(16)21-22-20-15-8-4-3-7-14(15)18(11-17(20)24)28(25,26)27;/h1-11,23-24H,(H,25,26,27);/q;+1/b22-21+;

InChI Key

ZQWICJYATMSSSD-QUABFQRHSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 1,1'-azonaphthalenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to the 1-position of a naphthalene ring system. Naphthalene is a compound made up of two fused benzene rings.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

1,1'-azonaphthalene
1-naphthalene sulfonate
Naphthalene sulfonic acid or derivatives
1-naphthalene sulfonic acid or derivatives
Naphthalene sulfonate
2-naphthol
1-sulfo,2-unsubstituted aromatic compound
Arylsulfonic acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Azo compound
Organic alkali metal salt
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic cation
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	0.034 g/L	ALOGPS
logP	2.19	ALOGPS
logP	2.94	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	119.55 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	107.86 m³·mol⁻¹	ChemAxon
Polarizability	39.53 Å³	ChemAxon
Number of Rings	4	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	splash10-014i-0416900000-0b457ebdcc7b53242d92	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0zgi-0921000000-a47818590fb36985305b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fc0-0910000000-f2a8544ab7c06fcf4e33	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

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

1-Naphthalenesulfonic acid, 3-hydroxy-4-[2-(2-hydroxy-1-naphthalenyl)diazenyl]-, sodium salt (1:1) (CHEM011264)

Structure for CHEM011264: 1-Naphthalenesulfonic acid, 3-hydroxy-4-[2-(2-hydroxy-1-naphthalenyl)diazenyl]-, sodium salt (1:1)