ContaminantDB: 4,4'-azo-3-hydroxynaphthalene-1-sulphonate

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:30:42 UTC

Update Date

2016-11-09 01:23:12 UTC

Accession Number

CHEM044719

Identification

Common Name

4,4'-azo-3-hydroxynaphthalene-1-sulphonate

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-(Diazyn-1-ium-1-yl)-3-hydroxynaphthalene-1-sulfonic acid	Generator
4-(Diazyn-1-ium-1-yl)-3-hydroxynaphthalene-1-sulphonate	Generator
4-(Diazyn-1-ium-1-yl)-3-hydroxynaphthalene-1-sulphonic acid	Generator
1-Naphthalenediazonium, 2-hydroxy-4-sulphO-, inner salt	Generator

Chemical Formula

C₁₀H₆N₂O₄S

Average Molecular Mass

250.230 g/mol

Monoisotopic Mass

250.005 g/mol

CAS Registry Number

887-76-3

IUPAC Name

4-(diazyn-1-ium-1-yl)-3-hydroxynaphthalene-1-sulfonate

Traditional Name

4-(diazyn-1-ium-1-yl)-3-hydroxynaphthalene-1-sulfonate

SMILES

OC1=C([N+]#N)C2=CC=CC=C2C(=C1)S([O-])(=O)=O

InChI Identifier

InChI=1S/C10H6N2O4S/c11-12-10-7-4-2-1-3-6(7)9(5-8(10)13)17(14,15)16/h1-5H,(H-,13,14,15,16)

InChI Key

QHIBNGIZPPHJAT-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 1-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalene sulfonic acids and derivatives

Direct Parent

1-naphthalene sulfonates

Alternative Parents

Substituents

1-naphthalene sulfonate
1-naphthalene sulfonic acid or derivatives
2-naphthol
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
1-hydroxy-2-unsubstituted benzenoid
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Organic diazonium salt
Organic nitrogen compound
Organic zwitterion
Organic salt
Hydrocarbon derivative
Organic oxide
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
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	0.19 g/L	ALOGPS
logP	2.08	ALOGPS
logP	1.68	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-2.6	ChemAxon
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	105.58 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	79.64 m³·mol⁻¹	ChemAxon
Polarizability	22.23 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	splash10-0udi-0090000000-72ad19ffaadb40dea2e2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0zfr-0290000000-87af4b0640fe71672071	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00b9-0900000000-4b48d2e14665cc580b3e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-cf027926f97c14d1d1bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0090000000-a4b2971a49baa15bbea3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0090000000-746fd535604b3f80e418	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

101893

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

4,4'-azo-3-hydroxynaphthalene-1-sulphonate (CHEM044719)

Structure for CHEM044719: 4,4'-azo-3-hydroxynaphthalene-1-sulphonate