ChemFOnt: Showing chemical card for 8-Hydroxypyrene-1,3,6-trisulfonic acid (CFc000226979)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:51:40 UTC

Chemfont ID

CFc000226979

Molecule Identification

Common Name

8-Hydroxypyrene-1,3,6-trisulfonic acid

Definition

8-Hydroxypyrene-1,3,6-trisulfonic acid, also known as D and C green no. 8 or pyranine, 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. Based on a literature review very few articles have been published on 8-Hydroxypyrene-1,3,6-trisulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
8-Hydroxypyrene-1,3,6-trisulfonate	Generator
8-Hydroxypyrene-1,3,6-trisulphonate	Generator
8-Hydroxypyrene-1,3,6-trisulphonic acid	Generator
1-Hydroxypyrene-3,6,8-trisulfonic acid	HMDB
8-Hydroxy-1,3,6-pyrenetrisulfonic acid trisodium salt	HMDB
D And C green no. 8	HMDB
D And C green no. 8 free acid	HMDB
D.C. green no. 8	HMDB
Green 8	HMDB
Pyranine	HMDB
Pyranine free acid	HMDB

Chemical Formula

C₁₆H₁₀O₁₀S₃

Average Molecular Weight

458.43

Monoisotopic Molecular Weight

457.943610044

IUPAC Name

8-hydroxypyrene-1,3,6-trisulfonic acid

Traditional Name

pyranine

CAS Registry Number

Not Available

SMILES

OC1=CC(=C2C=CC3=C(C=C(C4=C3C2=C1C=C4)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O

InChI Identifier

InChI=1S/C16H10O10S3/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)

InChI Key

OBJOZRVSMLPASY-UHFFFAOYSA-N

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
2-naphthalene sulfonate
1-naphthalene sulfonate
Naphthalene sulfonic acid or derivatives
2-naphthalene sulfonic acid or derivatives
1-naphthalene sulfonic acid or derivatives
Naphthalene sulfonate
Phenanthrene
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
Organooxygen compound
Organosulfur compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.26 g/L	ALOGPS
logP	-2	ALOGPS
logP	1.52	ChemAxon
logS	-3.2	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	4	ChemAxon
Polar Surface Area	183.34 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	100.57 m³·mol⁻¹	ChemAxon
Polarizability	40.77 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0247443

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

55318

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61389

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 8-Hydroxypyrene-1,3,6-trisulfonic acid (CFc000226979)

MOL for CFc000226979 (8-Hydroxypyrene-1,3,6-trisulfonic acid)

3D MOL for CFc000226979 (8-Hydroxypyrene-1,3,6-trisulfonic acid)

3D SDF for CFc000226979 (8-Hydroxypyrene-1,3,6-trisulfonic acid)

3D-SDF for CFc000226979 (8-Hydroxypyrene-1,3,6-trisulfonic acid)

PDB for CFc000226979 (8-Hydroxypyrene-1,3,6-trisulfonic acid)

3D PDB for CFc000226979 (8-Hydroxypyrene-1,3,6-trisulfonic acid)

SMILES for CFc000226979 (8-Hydroxypyrene-1,3,6-trisulfonic acid)

INCHI for CFc000226979 (8-Hydroxypyrene-1,3,6-trisulfonic acid)

Structure for CFc000226979 (8-Hydroxypyrene-1,3,6-trisulfonic acid)

3D Structure for CFc000226979 (8-Hydroxypyrene-1,3,6-trisulfonic acid)