Showing Compound Terephthalic acid (FDB023000)

Record Information

Version

1.0

Creation date

2011-09-21 00:23:05 UTC

Update date

2015-10-09 22:32:01 UTC

Primary ID

FDB023000

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Terephthalic acid

Description

Terephthalic acid, also known as TPA or terephthalate, 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. Terephthalic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make terephthalic acid a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Terephthalic acid.

CAS Number

100-21-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Search:

Synonym	Source
1,4-Benzenedicarboxylate	Generator
1,4-Benzenedicarboxylic acid	ChEBI
Benzene-P-dicarboxylate	HMDB
Benzene-p-dicarboxylate	hmdb
Benzene-P-dicarboxylic acid	HMDB
Benzene-p-dicarboxylic acid	hmdb
Disodium terephthalate	MeSH, HMDB
Kyselina terftalova	HMDB
p-Benzenedicarboxylate	Generator
p-Benzenedicarboxylic acid	ChEBI

Showing 1 to 10 of 24 entries

Predicted Properties

Property	Value	Source
Water Solubility	2.29 g/L	ALOGPS
logP	1.01	ALOGPS
logP	1.29	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.32	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	40.57 m³·mol⁻¹	ChemAxon
Polarizability	15.2 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

Chemical Formula

C8H6O4

IUPAC name

benzene-1,4-dicarboxylic acid

InChI Identifier

InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)

InChI Key

KKEYFWRCBNTPAC-UHFFFAOYSA-N

Isomeric SMILES

OC(=O)C1=CC=C(C=C1)C(O)=O

Average Molecular Weight

166.1308

Monoisotopic Molecular Weight

166.02660868

Classification

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
Benzoic acid
Benzoyl
Dicarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

benzenedicarboxylic acid (CHEBI:15702 )

Ontology

Disposition

Source:

Endogenous

Biological location:

Cell and elements:

Cell:

Fibroblast

Element:

Platelet

Biofluid and excreta:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Terephthalic acid, non-derivatized, GC-MS Spectrum	splash10-0udj-1960000000-c2ce285b39dcfaade068	Spectrum
GC-MS	Terephthalic acid, non-derivatized, GC-MS Spectrum	splash10-014j-9500000000-6b6ec61e945c382eed89	Spectrum
GC-MS	Terephthalic acid, non-derivatized, GC-MS Spectrum	splash10-014j-6900000000-1a7e017001fe0602a248	Spectrum
GC-MS	Terephthalic acid, non-derivatized, GC-MS Spectrum	splash10-014j-4900000000-95e39c2780c93f2f98fd	Spectrum
GC-MS	Terephthalic acid, non-derivatized, GC-MS Spectrum	splash10-0udj-1960000000-c2ce285b39dcfaade068	Spectrum
GC-MS	Terephthalic acid, non-derivatized, GC-MS Spectrum	splash10-0udj-1960000000-27e0381620f64e37fcad	Spectrum
Predicted GC-MS	Terephthalic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-014j-1900000000-a84aff968bc81936616c	Spectrum
Predicted GC-MS	Terephthalic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-8290000000-755c4a3b1fe10891e0bc	Spectrum
Predicted GC-MS	Terephthalic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Negative (Annotated)	splash10-00di-0900000000-95fdf5f4fdee61197dc8	2012-07-25	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated)	splash10-00b9-9800000000-2b52539a11193ccec082	2012-07-25	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated)	splash10-00b9-8900000000-197587f1e6a9e594c5b3	2012-07-25	View Spectrum
MS/MS	LC-MS/MS Spectrum - EI-B (JEOL JMS-AX-505-H) , Positive	splash10-014j-9500000000-aafffbb19047f4caf673	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative	splash10-014i-0900000000-b445c3bf5a9a7a5579fc	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative	splash10-00di-0900000000-63c35cbaa3dcd73735c8	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative	splash10-00di-4900000000-2e7d3b96b81c41872945	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative	splash10-004i-9300000000-2d9c49fdd3573a453a1b	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative	splash10-00fr-9000000000-999fd340fed30a63e4dd	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-014i-0900000000-b445c3bf5a9a7a5579fc	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-00di-0900000000-63c35cbaa3dcd73735c8	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-00di-4900000000-2e7d3b96b81c41872945	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-004i-9300000000-df1f4a76d59c66d5070d	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-00fr-9000000000-999fd340fed30a63e4dd	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-00di-0900000000-b7eddea80c1efd3740d5	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-00di-4900000000-395fdb86c134d67a782b	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-00di-0900000000-8eabec3ef384835097ef	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-00di-0900000000-a28fdef9c1c00d45c3ff	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-00di-0900000000-17c7a2e06ddf58f100a3	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014j-0900000000-384b938e005844d386b8	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0900000000-736a9cc29426a85f2dbc	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4j-4900000000-be05d9e5afe70d40b269	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-eaf8e1fadaf0331df52f	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00xr-2900000000-69d77e7980f3f93873c2	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00b9-9700000000-23275ad46308b76fb7c9	2017-09-01	View Spectrum

NMR

Type	Description		View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)		Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)		Spectrum