ContaminantDB: Phosphonic acid, P-phenyl-

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 03:22:12 UTC

Update Date

2016-11-09 01:14:11 UTC

Accession Number

CHEM010416

Identification

Common Name

Phosphonic acid, P-phenyl-

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Phenylphosphonate	Generator
Phenyl-phosphonic acid	ChEMBL
Phenyl-phosphonate	Generator
Phenylphosphonic acid, dysposium (3+) salt	MeSH
Phenylphosphonic acid, erbium (3+) salt (3:2), dihydrate	MeSH
Phenylphosphonic acid, monolead (2+) salt	MeSH
Phenylphosphonic acid, neodymium (3+) salt (3:2), monohydrate	MeSH
Phenylphosphonic acid, samarium (3+) salt (3:2)	MeSH
Phenylphosphonic acid, sodium salt	MeSH
Phenylphosphonic acid, aluminum salt	MeSH
Phenylphosphonic acid, copper salt	MeSH
Phenylphosphonic acid, monocalcium salt	MeSH
Phenylphosphonic acid, monomagnesium salt	MeSH
Phenylphosphonic acid, potassium salt	MeSH
Phenylphosphonic acid, ytterbium (3+) salt (3:2)	MeSH
Phenylphosphonic acid, calcium salt	MeSH
Phenylphosphonic acid, holmium (3+) salt (3:2)	MeSH
Benzenephosphonic acid	MeSH
Phenylphosphonic acid, disodium salt	MeSH
Phenylphosphonic acid, magnesium salt	MeSH
Phenylphosphonic acid, neodymium (3+) salt (3:2)	MeSH
Phenylphosphonic acid, gadolinium (3+) salt (3:2)	MeSH
Phenylphosphonic acid, lutetium (3+) salt (3:2)	MeSH
Phenylphosphonic acid, thulium (3+) salt (3:2)	MeSH
Phenylphosphonic acid, dipotassium salt	MeSH
Phenylphosphonic acid, erbium (3+) salt (3:2)	MeSH
Phenylphosphonic acid, europium (3+) salt (3:2)	MeSH
Phenylphosphonic acid, praseodymium (3+) salt (3:2)	MeSH
Phenylphosphonic acid, cerium (3+) salt (3:2)	MeSH
Phenylphosphonic acid, lanthanum (3+) salt (3:2)	MeSH
Phenylphosphonic acid, monosodium salt	MeSH
Phenylphosphonic acid, zinc salt	MeSH
Phenylphosphonic acid, dysposium (3+) salt (3:2), dihydrate	MeSH
Phenylphosphonic acid, praseodymium (3+) salt (3:2), dihydrate	MeSH
Phenylphosphonic acid, samarium (3+) salt (3:2), dihydrate	MeSH
Phenylphosphonic acid, terbium (3+) salt (3:2)	MeSH
Phenylphosphonic acid, yttrium (3+) salt (3:2)	MeSH
Phenylphosphonic acid, zirconium (1+) salt (2:1)	MeSH

Chemical Formula

C₆H₇O₃P

Average Molecular Mass

158.093 g/mol

Monoisotopic Mass

158.013 g/mol

CAS Registry Number

1571-33-1

IUPAC Name

phenylphosphonic acid

Traditional Name

phenylphosphonic acid

SMILES

OP(O)(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)

InChI Key

QLZHNIAADXEJJP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Organophosphonic acid derivative
Organophosphonic acid
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organophosphorus compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	10.3 g/L	ALOGPS
logP	0.22	ALOGPS
logP	0.48	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	1.85	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	37.25 m³·mol⁻¹	ChemAxon
Polarizability	13.48 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-3900000000-ca9934731a36a0ae7bd4	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-a7282cb353e300e6e4db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-1900000000-1454b0ae9bbc5bb5a235	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9100000000-8e27c9f70b878da9b438	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-1900000000-9b58ba1dfa392916400d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-2900000000-3b4800623cbfbc23f8a1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9200000000-c8999015fa15d70dc9f1	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0256444

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

14560

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Phosphonic acid, P-phenyl- (CHEM010416)

Structure for CHEM010416: Phosphonic acid, P-phenyl-