ContaminantDB: monoperoxyphthalato(2-)

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:58:58 UTC

Update Date

2016-11-09 01:22:56 UTC

Accession Number

CHEM043498

Identification

Common Name

monoperoxyphthalato(2-)

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Monoperphthalate	Generator
Perphthalate	MeSH
2-Carbonoperoxoylbenzoate	Generator

Chemical Formula

C₈H₆O₅

Average Molecular Mass

182.131 g/mol

Monoisotopic Mass

182.022 g/mol

CAS Registry Number

78948-87-5

IUPAC Name

2-carbonoperoxoylbenzoic acid

Traditional Name

2-carbonoperoxoylbenzoic acid

SMILES

OOC(=O)C1=CC=CC=C1C(O)=O

InChI Identifier

InChI=1S/C8H6O5/c9-7(10)5-3-1-2-4-6(5)8(11)13-12/h1-4,12H,(H,9,10)

InChI Key

GLVYLTSKTCWWJR-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as peroxybenzoic acids and derivatives. These are organic compounds with a structure containing a benzoic acid or a derivative thereof.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Peroxybenzoic acids and derivatives

Alternative Parents

Substituents

Peroxybenzoate
Benzoic acid
Benzoyl
Dicarboxylic acid or derivatives
Peroxycarboxylic acid or derivatives
Peroxycarboxylic acid
Carboxylic acid salt
Hydroperoxide
Carboxylic acid
Carboxylic acid derivative
Peroxol
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organic salt
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	1.81 g/L	ALOGPS
logP	0.68	ALOGPS
logP	1.41	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	42.21 m³·mol⁻¹	ChemAxon
Polarizability	15.92 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00ls-0900000000-e9834b2515de885f5fa1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05nk-0900000000-94ce67a5566071fb37da	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-4900000000-ec8e12ca930960b20731	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-39dde37dca1e06a7aaf2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00a9-1900000000-0e936d550cea3fa83abd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9400000000-c6a6488200b76a1d31d5	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

Not Available

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

Not Available

ChEBI ID

Not Available

PubChem Compound ID

75329

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

monoperoxyphthalato(2-) (CHEM043498)

Structure for CHEM043498: monoperoxyphthalato(2-)