ChemFOnt: Showing chemical card for 1,4-Butanediphosphonic acid (CFc000223740)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:45:38 UTC

Chemfont ID

CFc000223740

Molecule Identification

Common Name

1,4-Butanediphosphonic acid

Definition

(4-phosphonobutyl)phosphonic acid belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid. Based on a literature review very few articles have been published on (4-phosphonobutyl)phosphonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(4-Phosphonobutyl)phosphonate	Generator
1,4-Butanediphosphonate	Generator

Chemical Formula

C₄H₁₂O₆P₂

Average Molecular Weight

218.082

Monoisotopic Molecular Weight

218.010912102

IUPAC Name

(4-phosphonobutyl)phosphonic acid

Traditional Name

4-phosphonobutylphosphonic acid

CAS Registry Number

Not Available

SMILES

OP(O)(=O)CCCCP(O)(O)=O

InChI Identifier

InChI=1S/C4H12O6P2/c5-11(6,7)3-1-2-4-12(8,9)10/h1-4H2,(H2,5,6,7)(H2,8,9,10)

InChI Key

JKTORXLUQLQJCM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphonic acids and derivatives

Sub Class

Organic phosphonic acids

Direct Parent

Organic phosphonic acids

Alternative Parents

Substituents

Organophosphonic acid
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organophosphorus compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	21.3 g/L	ALOGPS
logP	-0.55	ALOGPS
logP	-2	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	1.51	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	42.14 m³·mol⁻¹	ChemAxon
Polarizability	17.43 Å³	ChemAxon
Number of Rings	0	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

HMDB0244204

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

386608

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

437082

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1,4-Butanediphosphonic acid (CFc000223740)

MOL for CFc000223740 (1,4-Butanediphosphonic acid)

3D MOL for CFc000223740 (1,4-Butanediphosphonic acid)

3D SDF for CFc000223740 (1,4-Butanediphosphonic acid)

3D-SDF for CFc000223740 (1,4-Butanediphosphonic acid)

PDB for CFc000223740 (1,4-Butanediphosphonic acid)

3D PDB for CFc000223740 (1,4-Butanediphosphonic acid)

SMILES for CFc000223740 (1,4-Butanediphosphonic acid)

INCHI for CFc000223740 (1,4-Butanediphosphonic acid)

Structure for CFc000223740 (1,4-Butanediphosphonic acid)

3D Structure for CFc000223740 (1,4-Butanediphosphonic acid)