ContaminantDB: 2-Anthracenesulfonic acid, 9,10-dihydro-9,10-dioxo-, sodium salt

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:12:25 UTC

Update Date

2016-11-09 01:14:05 UTC

Accession Number

CHEM009860

Identification

Common Name

2-Anthracenesulfonic acid, 9,10-dihydro-9,10-dioxo-, sodium salt

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sodium 9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid	Generator
Sodium 9,10-dioxo-9,10-dihydroanthracene-2-sulphonate	Generator
Sodium 9,10-dioxo-9,10-dihydroanthracene-2-sulphonic acid	Generator

Chemical Formula

C₁₄H₇NaO₅S

Average Molecular Mass

310.250 g/mol

Monoisotopic Mass

309.991 g/mol

CAS Registry Number

131-08-8

IUPAC Name

sodium 9,10-dioxo-9,10-dihydroanthracene-2-sulfonate

Traditional Name

sodium 9,10-dioxoanthracene-2-sulfonate

SMILES

[Na+].[O-]S(=O)(=O)C1=CC2=C(C=C1)C(=O)C1=CC=CC=C1C2=O

InChI Identifier

InChI=1S/C14H8O5S.Na/c15-13-9-3-1-2-4-10(9)14(16)12-7-8(20(17,18)19)5-6-11(12)13;/h1-7H,(H,17,18,19);/q;+1/p-1

InChI Key

GGCZERPQGJTIQP-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

9,10-anthraquinone
Anthraquinone
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
Aryl ketone
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Ketone
Organic alkali metal salt
Organic sodium salt
Organosulfur compound
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organic salt
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	0.1 g/L	ALOGPS
logP	1.78	ALOGPS
logP	2.1	ChemAxon
logS	-3.5	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	0	ChemAxon
Polar Surface Area	91.34 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	70.65 m³·mol⁻¹	ChemAxon
Polarizability	26.88 Å³	ChemAxon
Number of Rings	3	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	splash10-03di-0019000000-d5af3b21b80a5b133ea1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0069000000-367bae91245d69ee45f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-8790000000-358f78a10701bd84e051	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0009000000-8b41aee64959bc188abd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0009000000-9fb79659d3dc29c734b4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0229000000-181b004ea899a5db9642	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

9904754

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

2-Anthracenesulfonic acid, 9,10-dihydro-9,10-dioxo-, sodium salt (CHEM009860)

Structure for CHEM009860: 2-Anthracenesulfonic acid, 9,10-dihydro-9,10-dioxo-, sodium salt