ContaminantDB: 1,4-Benzenedicarboxylic acid, 2,5-bis(phenylamino)-

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:56:32 UTC

Update Date

2016-11-09 01:13:54 UTC

Accession Number

CHEM009001

Identification

Common Name

1,4-Benzenedicarboxylic acid, 2,5-bis(phenylamino)-

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
2,5-Dianilinoterephthalate	Generator

Chemical Formula

C₂₀H₁₆N₂O₄

Average Molecular Mass

348.358 g/mol

Monoisotopic Mass

348.111 g/mol

CAS Registry Number

10109-95-2

IUPAC Name

2,5-bis(phenylamino)benzene-1,4-dicarboxylic acid

Traditional Name

2,5-bis(phenylamino)benzene-1,4-dicarboxylic acid

SMILES

OC(=O)C1=CC(NC2=CC=CC=C2)=C(C=C1NC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C20H16N2O4/c23-19(24)15-12-18(22-14-9-5-2-6-10-14)16(20(25)26)11-17(15)21-13-7-3-1-4-8-13/h1-12,21-22H,(H,23,24)(H,25,26)

InChI Key

ZJQZWNLKRBUEKX-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as p-phthalic acid and derivatives. P-phthalic acid and derivatives are compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 4.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

P-phthalic acid and derivatives

Alternative Parents

Substituents

Para_phthalic_acid
Aminobenzoic acid
Aminobenzoic acid or derivatives
Benzoic acid
Benzoyl
Aniline or substituted anilines
Dicarboxylic acid or derivatives
Vinylogous amide
Amino acid or derivatives
Amino acid
Secondary amine
Carboxylic acid derivative
Carboxylic acid
Amine
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen 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	0.0081 g/L	ALOGPS
logP	4.63	ALOGPS
logP	6.77	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.78	ChemAxon
pKa (Strongest Basic)	-0.34	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	98.66 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	97.54 m³·mol⁻¹	ChemAxon
Polarizability	35.78 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0019000000-e3fbcbf605e12695ea64	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pc1-0069000000-493b3c98e77822147936	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bt9-1190000000-a839273ba6fb2c204bbb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f6t-0019000000-e6321acd1ea13ae890ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0pb9-0098000000-e17cbfd98a3cc75ee2ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-3091000000-4f5f2ce9008cd59df4fa	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

82351

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

1,4-Benzenedicarboxylic acid, 2,5-bis(phenylamino)- (CHEM009001)

Structure for CHEM009001: 1,4-Benzenedicarboxylic acid, 2,5-bis(phenylamino)-