ContaminantDB: Phthalic acid

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:32:09 UTC

Update Date

2016-11-09 01:15:24 UTC

Accession Number

CHEM016447

Identification

Common Name

Phthalic acid

Class

Small Molecule

Description

A benzenedicarboxylic acid cosisting of two carboxy groups at ortho positions.

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Urine
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2-Benzenedicarboxylic acid	ChEBI
O-Benzenedicarboxylic acid	ChEBI
Ortho-phthalic acid	ChEBI
O-Phthalic acid	Kegg
1,2-Benzenedicarboxylate	Generator
O-Benzenedicarboxylate	Generator
Ortho-phthalate	Generator
O-Phthalate	Generator
Phthalate	Generator
Alizarinate	HMDB
Alizarinic acid	HMDB
M 2	HMDB
Naphthalinate	HMDB
Naphthalinic acid	HMDB
O-Carboxybenzoate	HMDB
O-Carboxybenzoic acid	HMDB
O-Dicarboxybenzene	HMDB
Phthalinate	HMDB
Phthalinic acid	HMDB
Sunftal 20	HMDB
Phthalic acid, dipotassium salt	MeSH, HMDB
Phthalic acid, disodium salt	MeSH, HMDB
Phthalic acid, monobarium salt	MeSH, HMDB
Phthalic acid, monopotassium salt	MeSH, HMDB
Phthalic acid, sodium salt	MeSH, HMDB
Potassium hydrogen phthalate	MeSH, HMDB
Phthalic acid, copper salt	MeSH, HMDB
Phthalic acid, monocalcium salt	MeSH, HMDB
Phthalic acid, monoruthenium salt	MeSH, HMDB
Phthalic acid, potassium salt	MeSH, HMDB
Phthalic acid, potassium, sodium salt	MeSH, HMDB
Phthalic acid, monoiron (2+) salt	MeSH, HMDB
Phthalic acid, monolead (2+) salt	MeSH, HMDB
Phthalic acid, monosodium salt	MeSH, HMDB
Phthalic acid	Generator
Disodium phthalate	MeSH

Chemical Formula

C₈H₆O₄

Average Molecular Mass

166.131 g/mol

Monoisotopic Mass

166.027 g/mol

CAS Registry Number

88-99-3

IUPAC Name

benzene-1,2-dicarboxylic acid

Traditional Name

phthalic acid

SMILES

OC(=O)C1=CC=CC=C1C(O)=O

InChI Identifier

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

InChI Key

XNGIFLGASWRNHJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acids

Alternative Parents

Substituents

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:29069 )

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	3.12 g/L	ALOGPS
logP	1.22	ALOGPS
logP	1.29	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	2.94	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	14.94 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
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-0002-0910000000-13ae6bbb9f0d5dcc636c	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0zor-9500000000-e5ec33e3312a4a87ea39	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-0910000000-b0d922c04c2f5dd6e4c7	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0002-0910000000-13ae6bbb9f0d5dcc636c	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0002-0900000000-9308910720abd784ba33	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-014j-5900000000-68084b3e65fcd1cea856	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00di-8390000000-d238ce57194d1385d919	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-0002-0900000000-0f913d45c1daa3650138	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-00kf-9400000000-ba393489337831b167f0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-014i-9000000000-998fd73fa45b918fbbd4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative	splash10-014i-0900000000-473374d725e62e2c60ef	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative	splash10-00fr-4900000000-863cf771373d1802f7d0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative	splash10-004i-9200000000-acf56d82f3969fd63b3b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative	splash10-004i-9100000000-c03297cff4e455fc9a56	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative	splash10-00di-9000000000-88a6558d781ff1f9c6c5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-014i-0900000000-473374d725e62e2c60ef	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-00fr-4900000000-863cf771373d1802f7d0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-004i-9200000000-9b673ed6e8d6d73b74b4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-004i-9100000000-c03297cff4e455fc9a56	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-00di-9000000000-88a6558d781ff1f9c6c5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-79444e6f1e1cad82c9af	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-00fr-7900000000-69919220fe286719b154	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-f8cd37ad5a7de3510c1c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0002-0900000000-0bf84650c197f00d2d4b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-00di-0900000000-9e9de7b1b9755cbc0c83	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-00di-0900000000-17c7a2e06ddf58f100a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-544e377d1efe0d8040f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014j-0900000000-88ea8f2e083f769b4ecc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pb9-6900000000-f4a09894e4cd81ff485e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-e9d3605c3e0f232735dc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00xr-2900000000-f0bd93b089cec9e1caf2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00b9-9700000000-699743d9f7786056612c	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	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
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum