ContaminantDB: Iodophthalein sodium

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:56:25 UTC

Update Date

2016-11-09 01:15:57 UTC

Accession Number

CHEM019238

Identification

Common Name

Iodophthalein sodium

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Disodium 2-[(3,5-diiodo-4-oxidophenyl)(3,5-diiodo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid	Generator

Chemical Formula

C₂₀H₈I₄Na₂O₄

Average Molecular Mass

865.877 g/mol

Monoisotopic Mass

865.640 g/mol

CAS Registry Number

2217-44-9

IUPAC Name

disodium 2-[(3,5-diiodo-4-oxidophenyl)(3,5-diiodo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate

Traditional Name

disodium 2-[(3,5-diiodo-4-oxidophenyl)(3,5-diiodo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate

SMILES

[Na+].[Na+].[O-]C(=O)C1=CC=CC=C1C(C1=CC(I)=C([O-])C(I)=C1)=C1C=C(I)C(=O)C(I)=C1

InChI Identifier

InChI=1S/C20H10I4O4.2Na/c21-13-5-9(6-14(22)18(13)25)17(10-7-15(23)19(26)16(24)8-10)11-3-1-2-4-12(11)20(27)28;;/h1-8,25H,(H,27,28);;/q;2*+1/p-2

InChI Key

CWHBCTLVWOCMPQ-UHFFFAOYSA-L

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Benzoic acid or derivatives
Benzoic acid
Benzoyl
P-quinomethane
Quinomethane
Halobenzene
Iodobenzene
Phenoxide
Aryl halide
Aryl iodide
Alpha-haloketone
Carboxylic acid salt
Cyclic ketone
Ketone
Organic metal halide
Organic alkali metal salt
Carboxylic acid derivative
Carboxylic acid
Iodoalkene
Haloalkene
Vinyl iodide
Monocarboxylic acid or derivatives
Vinyl halide
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organic salt
Carbonyl group
Organohalogen compound
Organoiodide
Organooxygen compound
Organic sodium 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	0.0011 g/L	ALOGPS
logP	4.32	ALOGPS
logP	7.1	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	3.63	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	80.26 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	178.13 m³·mol⁻¹	ChemAxon
Polarizability	55.88 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	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	splash10-014i-0000000090-b649e26d09a5235fc002	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000190-d905029b8f990c1d3a20	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-5100063920-fd2326a62323966d998a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000000090-e952b2958ae6472f4496	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0000000090-e952b2958ae6472f4496	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0000000090-e952b2958ae6472f4496	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

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

Iodophthalein sodium (CHEM019238)

Structure for CHEM019238: Iodophthalein sodium