ChemFOnt: Showing chemical card for 8-Aminopyrene-1,3,6-trisulfonic Acid (CFc000226955)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:51:37 UTC

Chemfont ID

CFc000226955

Molecule Identification

Common Name

8-Aminopyrene-1,3,6-trisulfonic Acid

Definition

8-Aminopyrene-1,3,6-trisulfonic Acid, also known as 8-APTS, 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-Aminopyrene-1,3,6-trisulfonic Acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
8-Aminopyrene-1,3,6-trisulfonate	Generator
8-Aminopyrene-1,3,6-trisulphonate	Generator
8-Aminopyrene-1,3,6-trisulphonic acid	Generator
8-APTS	HMDB

Chemical Formula

C₁₆H₁₁NO₉S₃

Average Molecular Weight

457.44

Monoisotopic Molecular Weight

456.95959446

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

NC1=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/C16H11NO9S3/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/h1-6H,17H2,(H,18,19,20)(H,21,22,23)(H,24,25,26)

InChI Key

FZWIIGKQNLYDQI-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
Phenanthrene
Naphthalene sulfonate
1-naphthalene sulfonic acid or derivatives
2-naphthalene sulfonic acid or derivatives
Naphthalene sulfonic acid or derivatives
1-naphthalene sulfonate
2-naphthalene sulfonate
Naphthalene
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
Primary aromatic amine
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Organic oxygen compound
Organic nitrogen compound
Primary amine
Organonitrogen compound
Organosulfur compound
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
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	0.23 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-3	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	-3.5	ChemAxon
pKa (Strongest Basic)	2.65	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	189.13 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	103.29 m³·mol⁻¹	ChemAxon
Polarizability	41.3 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0247419

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3550402

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4346576

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 8-Aminopyrene-1,3,6-trisulfonic Acid (CFc000226955)

MOL for CFc000226955 (8-Aminopyrene-1,3,6-trisulfonic Acid)

3D MOL for CFc000226955 (8-Aminopyrene-1,3,6-trisulfonic Acid)

3D SDF for CFc000226955 (8-Aminopyrene-1,3,6-trisulfonic Acid)

3D-SDF for CFc000226955 (8-Aminopyrene-1,3,6-trisulfonic Acid)

PDB for CFc000226955 (8-Aminopyrene-1,3,6-trisulfonic Acid)

3D PDB for CFc000226955 (8-Aminopyrene-1,3,6-trisulfonic Acid)

SMILES for CFc000226955 (8-Aminopyrene-1,3,6-trisulfonic Acid)

INCHI for CFc000226955 (8-Aminopyrene-1,3,6-trisulfonic Acid)

Structure for CFc000226955 (8-Aminopyrene-1,3,6-trisulfonic Acid)

3D Structure for CFc000226955 (8-Aminopyrene-1,3,6-trisulfonic Acid)