ContaminantDB: 1,5-Naphthalenedisulfonic acid, disodium salt

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:23:40 UTC

Update Date

2026-03-26 19:59:14 UTC

Accession Number

CHEM010525

Identification

Common Name

1,5-Naphthalenedisulfonic acid, disodium salt

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,5-Naphthalenedisulfonic acid	ChEBI
Armstrong's acid	ChEBI
1,5-Naphthalenedisulfonate	Generator
1,5-Naphthalenedisulphonate	Generator
1,5-Naphthalenedisulphonic acid	Generator
Naphthalene-1,5-disulfonate	Generator
Naphthalene-1,5-disulphonate	Generator
Naphthalene-1,5-disulphonic acid	Generator

Chemical Formula

C₁₀H₈O₆S₂

Average Molecular Mass

288.297 g/mol

Monoisotopic Mass

287.976 g/mol

CAS Registry Number

1655-29-4

IUPAC Name

naphthalene-1,5-disulfonic acid

Traditional Name

1,5-naphthalenedisulfonic acid

SMILES

OS(=O)(=O)C1=CC=CC2=C1C=CC=C2S(O)(=O)=O

InChI Identifier

InChI=1S/C10H8O6S2/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)

InChI Key

XTEGVFVZDVNBPF-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
1-sulfo,2-unsubstituted aromatic compound
Arylsulfonic acid or derivatives
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

naphthalenesulfonic acid (CHEBI:30890 )

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	0.6 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	1.32	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	-2.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	108.74 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	63.75 m³·mol⁻¹	ChemAxon
Polarizability	25.28 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	splash10-000i-0090000000-bf2fc86cf9b91270543e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-0090000000-28913d3290eaba7ec5ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0910000000-a4bec4a9d679311557f7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-1090000000-461dd3a756fbb75b990a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0019-3090000000-5b310e3164877133a568	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-b0373e5ee9bca930c41c	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

30890

PubChem Compound ID

6666

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

1,5-Naphthalenedisulfonic acid, disodium salt (CHEM010525)

Structure for CHEM010525: 1,5-Naphthalenedisulfonic acid, disodium salt