ContaminantDB: 1,3,6-Pyrenetrisulfonic acid, 8-hydroxy-, trisodium salt

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:10:25 UTC

Update Date

2026-04-05 18:26:38 UTC

Accession Number

CHEM013238

Identification

Common Name

1,3,6-Pyrenetrisulfonic acid, 8-hydroxy-, trisodium salt

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
11389 Green	ChEBI
8-Hydroxy-1,3,6-pyrenetrisulfonic acid trisodium salt	ChEBI
8-Hydroxypyrene-1,3,6-trisulfonic acid sodium salt	ChEBI
Japan green 204	ChEBI
Solvent green 7	ChEBI
Trisodium 1-hydroxy-3,6,8-pyrenetrisulfonate	ChEBI
8-Hydroxy-1,3,6-pyrenetrisulfonate trisodium salt	Generator
8-Hydroxy-1,3,6-pyrenetrisulphonate trisodium salt	Generator
8-Hydroxy-1,3,6-pyrenetrisulphonic acid trisodium salt	Generator
8-Hydroxypyrene-1,3,6-trisulfonate sodium salt	Generator
8-Hydroxypyrene-1,3,6-trisulphonate sodium salt	Generator
8-Hydroxypyrene-1,3,6-trisulphonic acid sodium salt	Generator
Trisodium 1-hydroxy-3,6,8-pyrenetrisulfonic acid	Generator
Trisodium 1-hydroxy-3,6,8-pyrenetrisulphonate	Generator
Trisodium 1-hydroxy-3,6,8-pyrenetrisulphonic acid	Generator
Trisodium;8-hydroxypyrene-1,3,6-trisulfonic acid	Generator
Trisodium;8-hydroxypyrene-1,3,6-trisulphonate	Generator
Trisodium;8-hydroxypyrene-1,3,6-trisulphonic acid	Generator
1-Hydroxypyrene-3,6,8-trisulfonic acid	MeSH
8-Hydroxypyrene-1,3,6-trisulfonate	MeSH
8-Hydroxypyrene-1,3,6-trisulfonic acid	MeSH
D.C. green no. 8	MeSH
Pyranine	MeSH
D And C green no. 8 free acid	MeSH
D And C green no. 8	MeSH
Pyranine free acid	MeSH
Green 8	MeSH

Chemical Formula

C₁₆H₇Na₃O₁₀S₃

Average Molecular Mass

524.370 g/mol

Monoisotopic Mass

523.889 g/mol

CAS Registry Number

6358-69-6

IUPAC Name

trisodium 6-sulfo-3,8-disulfonatopyren-1-olate

Traditional Name

trisodium 6-sulfo-3,8-disulfonatopyren-1-olate

SMILES

[Na+].[Na+].[Na+].OS(=O)(=O)C1=C2C=CC3=C(C=C([O-])C4=C3C2=C(C=C4)C(=C1)S([O-])(=O)=O)S([O-])(=O)=O

InChI Identifier

InChI=1S/C16H10O10S3.3Na/c17-11-5-12(27(18,19)20)8-3-4-10-14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10;;;/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26);;;/q;3*+1/p-3

InChI Key

KXXXUIKPSVVSAW-UHFFFAOYSA-K

Chemical Taxonomy

Description

belongs to the class of organic compounds known as pyrenes. Pyrenes are compounds containing a pyrene moiety, which consists four fused benzene rings, resulting in a flat aromatic system.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Pyrenes

Sub Class

Not Available

Direct Parent

Pyrenes

Alternative Parents

Substituents

Pyrene
Phenanthrol
Phenanthrene
Naphthalene sulfonate
2-naphthalene sulfonate
1-naphthalene sulfonate
Naphthalene sulfonic acid or derivatives
2-naphthalene sulfonic acid or derivatives
1-naphthalene sulfonic acid or derivatives
2-naphthol
1-naphthol
Naphthalene
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
1-hydroxy-2-unsubstituted benzenoid
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Organic alkali metal salt
Organic sodium salt
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organic oxide
Organic oxygen compound
Organic salt
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

organic sodium salt (CHEBI:52083 )

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	0.11 g/L	ALOGPS
logP	0.08	ALOGPS
logP	1.52	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	-2.8	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	191.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	108.88 m³·mol⁻¹	ChemAxon
Polarizability	39.6 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	splash10-00di-0000090000-143f69f5acef3eefc21d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000090000-143f69f5acef3eefc21d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0000090000-143f69f5acef3eefc21d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000090000-bec2137493192f6b009b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0000090000-bec2137493192f6b009b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-0000090000-bec2137493192f6b009b	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

Pyranine

Chemspider ID

Not Available

ChEBI ID

52083

PubChem Compound ID

61388

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

1,3,6-Pyrenetrisulfonic acid, 8-hydroxy-, trisodium salt (CHEM013238)

Structure for CHEM013238: 1,3,6-Pyrenetrisulfonic acid, 8-hydroxy-, trisodium salt