ChemFOnt: Showing chemical card for 4-Hydroxybenzenephosphonic acid (CFc000042468)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:00 UTC

Chemfont ID

CFc000042468

Molecule Identification

Common Name

4-Hydroxybenzenephosphonic acid

Definition

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(4-Hydroxyphenyl)phosphonate	Generator

Chemical Formula

C₆H₇O₄P

Average Molecular Weight

174.092

Monoisotopic Molecular Weight

174.008195703

IUPAC Name

(4-hydroxyphenyl)phosphonic acid

Traditional Name

4-hydroxyphenylphosphonic acid

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)P(O)(O)=O

InChI Identifier

InChI=1S/C6H7O4P/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H2,8,9,10)

InChI Key

YIDVLWDHYNWHMH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-2-unsubstituted benzenoids

Direct Parent

1-hydroxy-2-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Organophosphonic acid derivative
Organophosphonic acid
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organophosphorus compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062056)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	12.2 g/L	ALOGPS
logP	-0.17	ALOGPS
logP	0.19	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	1.57	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	39.23 m³·mol⁻¹	ChemAxon
Polarizability	14.45 Å³	ChemAxon
Number of Rings	1	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

HMDB0062056

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

214694

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Hydroxybenzenephosphonic acid (CFc000042468)

MOL for CFc000042468 (4-Hydroxybenzenephosphonic acid)

3D MOL for CFc000042468 (4-Hydroxybenzenephosphonic acid)

3D SDF for CFc000042468 (4-Hydroxybenzenephosphonic acid)

3D-SDF for CFc000042468 (4-Hydroxybenzenephosphonic acid)

PDB for CFc000042468 (4-Hydroxybenzenephosphonic acid)

3D PDB for CFc000042468 (4-Hydroxybenzenephosphonic acid)

SMILES for CFc000042468 (4-Hydroxybenzenephosphonic acid)

INCHI for CFc000042468 (4-Hydroxybenzenephosphonic acid)

Structure for CFc000042468 (4-Hydroxybenzenephosphonic acid)

3D Structure for CFc000042468 (4-Hydroxybenzenephosphonic acid)