ContaminantDB: 2-Anthracenesulfonic acid, 1-amino-9,10-dihydro-9,10-dioxo-4-[[3-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-, 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 03:36:41 UTC

Update Date

2016-11-09 01:14:22 UTC

Accession Number

CHEM011315

Identification

Common Name

2-Anthracenesulfonic acid, 1-amino-9,10-dihydro-9,10-dioxo-4-[[3-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-, disodium salt

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
Disodium 1-amino-9,10-dioxo-4-({3-[2-(sulfonatooxy)ethanesulfonyl]phenyl}amino)-9,10-dihydroanthracene-2-sulfonic acid	Generator
Disodium 1-amino-9,10-dioxo-4-({3-[2-(sulphonatooxy)ethanesulphonyl]phenyl}amino)-9,10-dihydroanthracene-2-sulphonate	Generator
Disodium 1-amino-9,10-dioxo-4-({3-[2-(sulphonatooxy)ethanesulphonyl]phenyl}amino)-9,10-dihydroanthracene-2-sulphonic acid	Generator
Remalzol brilliant blue R salt	MeSH
Reactive blue 19	MeSH
Remazol brilliant blue R	MeSH

Chemical Formula

C₂₂H₁₆N₂Na₂O₁₁S₃

Average Molecular Mass

626.530 g/mol

Monoisotopic Mass

625.971 g/mol

CAS Registry Number

2580-78-1

IUPAC Name

disodium 1-amino-9,10-dioxo-4-({3-[2-(sulfonatooxy)ethanesulfonyl]phenyl}amino)-9,10-dihydroanthracene-2-sulfonate

Traditional Name

disodium 1-amino-9,10-dioxo-4-({3-[2-(sulfonatooxy)ethanesulfonyl]phenyl}amino)anthracene-2-sulfonate

SMILES

[Na+].[Na+].NC1=C(C=C(NC2=CC(=CC=C2)S(=O)(=O)CCOS([O-])(=O)=O)C2=C1C(=O)C1=CC=CC=C1C2=O)S([O-])(=O)=O

InChI Identifier

InChI=1S/C22H18N2O11S3.2Na/c23-20-17(37(29,30)31)11-16(18-19(20)22(26)15-7-2-1-6-14(15)21(18)25)24-12-4-3-5-13(10-12)36(27,28)9-8-35-38(32,33)34;;/h1-7,10-11,24H,8-9,23H2,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2

InChI Key

KUIXZSYWBHSYCN-UHFFFAOYSA-L

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
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
Aniline or substituted anilines
Aryl ketone
Monocyclic benzene moiety
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Sulfone
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Vinylogous amide
Ketone
Secondary amine
Organic alkali metal salt
Organic oxygen compound
Organic nitrogen compound
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Amine
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic sodium salt
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	0.068 g/L	ALOGPS
logP	2.03	ALOGPS
logP	-1.1	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	-3.3	ChemAxon
pKa (Strongest Basic)	-0.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	229.96 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	132.51 m³·mol⁻¹	ChemAxon
Polarizability	53.45 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004r-0110696000-82b1f0f0ad690fa4feb9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ar9-1320491000-edd6f49dcc125b72022f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004j-1329510000-2dfebe87502c60f54887	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000009000-ca3718cc5e366796fb7d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0000009000-ca3718cc5e366796fb7d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-0000009000-ca3718cc5e366796fb7d	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

17409

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, 1-amino-9,10-dihydro-9,10-dioxo-4-[[3-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-, disodium salt (CHEM011315)

Structure for CHEM011315: 2-Anthracenesulfonic acid, 1-amino-9,10-dihydro-9,10-dioxo-4-[[3-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-, disodium salt