ChemFOnt: Showing chemical card for Hydroxy-2-naphthalenylmethylphosphonic acid tris-acetoxymethyl ester (CFc000239890)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:15:19 UTC

Chemfont ID

CFc000239890

Molecule Identification

Common Name

Hydroxy-2-naphthalenylmethylphosphonic acid tris-acetoxymethyl ester

Definition

[hydroxy(naphthalen-2-yl)methyl][tris(acetyloxy)methoxy]phosphinic acid belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Based on a literature review very few articles have been published on [hydroxy(naphthalen-2-yl)methyl][tris(acetyloxy)methoxy]phosphinic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[Hydroxy(naphthalen-2-yl)methyl][tris(acetyloxy)methoxy]phosphinate	Generator
Hydroxy-2-naphthalenylmethylphosphonate tris-acetoxymethyl ester	Generator

Chemical Formula

C₁₈H₁₉O₁₀P

Average Molecular Weight

426.314

Monoisotopic Molecular Weight

426.07158381

IUPAC Name

[hydroxy(naphthalen-2-yl)methyl][tris(acetyloxy)methoxy]phosphinic acid

Traditional Name

hydroxy(naphthalen-2-yl)methyl(tris(acetyloxy)methoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

CC(=O)OC(OC(C)=O)(OC(C)=O)OP(O)(=O)C(O)C1=CC2=CC=CC=C2C=C1

InChI Identifier

InChI=1S/C18H19O10P/c1-11(19)25-18(26-12(2)20,27-13(3)21)28-29(23,24)17(22)16-9-8-14-6-4-5-7-15(14)10-16/h4-10,17,22H,1-3H3,(H,23,24)

InChI Key

HMQXNCRPCVSBME-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Naphthalene
Tricarboxylic acid or derivatives
Phosphonic acid ester
Organophosphonic acid
Organophosphonic acid derivative
Carboxylic acid ester
Carboxylic acid derivative
Carbonyl group
Organophosphorus compound
Organooxygen compound
Aromatic alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen 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	0.17 g/L	ALOGPS
logP	1.66	ALOGPS
logP	2.46	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	-0.16	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	145.66 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	95.97 m³·mol⁻¹	ChemAxon
Polarizability	38.63 Å³	ChemAxon
Number of Rings	2	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

HMDB0260374

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30843719

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53885234

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Hydroxy-2-naphthalenylmethylphosphonic acid tris-acetoxymethyl ester (CFc000239890)

MOL for CFc000239890 (Hydroxy-2-naphthalenylmethylphosphonic acid tris-acetoxymethyl ester)

3D MOL for CFc000239890 (Hydroxy-2-naphthalenylmethylphosphonic acid tris-acetoxymethyl ester)

3D SDF for CFc000239890 (Hydroxy-2-naphthalenylmethylphosphonic acid tris-acetoxymethyl ester)

3D-SDF for CFc000239890 (Hydroxy-2-naphthalenylmethylphosphonic acid tris-acetoxymethyl ester)

PDB for CFc000239890 (Hydroxy-2-naphthalenylmethylphosphonic acid tris-acetoxymethyl ester)

3D PDB for CFc000239890 (Hydroxy-2-naphthalenylmethylphosphonic acid tris-acetoxymethyl ester)

SMILES for CFc000239890 (Hydroxy-2-naphthalenylmethylphosphonic acid tris-acetoxymethyl ester)

INCHI for CFc000239890 (Hydroxy-2-naphthalenylmethylphosphonic acid tris-acetoxymethyl ester)

Structure for CFc000239890 (Hydroxy-2-naphthalenylmethylphosphonic acid tris-acetoxymethyl ester)

3D Structure for CFc000239890 (Hydroxy-2-naphthalenylmethylphosphonic acid tris-acetoxymethyl ester)