ContaminantDB: Trimellitic Anhydride

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:01:40 UTC

Update Date

2016-11-09 01:14:39 UTC

Accession Number

CHEM012778

Identification

Common Name

Trimellitic Anhydride

Class

Small Molecule

Description

A 2-benzofuran compound having oxo groups at the 1- and 3-positions and a carboxy substituent at the 5-position; the cyclic anhydride formed from the carboxy groups at the 1- and 2-positions of trimellitic acid.

Contaminant Sources

HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2,4-Benzenetricarboxylic acid 1,2-anhydride	ChEBI
1,2,4-Benzenetricarboxylic acid anhydride	ChEBI
1,2,4-Benzenetricarboxylic acid, cyclic 1,2-anhydride	ChEBI
1,3-Dihydro-1,3-dioxo-5-isobenzofurancarboxylic acid	ChEBI
1,3-Dioxo-5-phthalancarboxylic acid	ChEBI
4-Carboxyphthalic anhydride	ChEBI
Anhydrotrimellic acid	ChEBI
Anhydrotrimellitic acid	ChEBI
Benzene-1,2,4-tricarboxylic-1,2-anhydride	ChEBI
TMA	ChEBI
TMAN	ChEBI
Trimellic acid 1,2-anhydride	ChEBI
Trimellic acid anhydride	ChEBI
Trimellitic acid 1,2-anhydride	ChEBI
Trimellitic acid anhydride	ChEBI
Trimellitic acid cyclic 1,2-anhydride	ChEBI
1,2,4-Benzenetricarboxylate 1,2-anhydride	Generator
1,2,4-Benzenetricarboxylate anhydride	Generator
1,2,4-Benzenetricarboxylate, cyclic 1,2-anhydride	Generator
1,3-Dihydro-1,3-dioxo-5-isobenzofurancarboxylate	Generator
1,3-Dioxo-5-phthalancarboxylate	Generator
Anhydrotrimellate	Generator
Anhydrotrimellitate	Generator
Trimellate 1,2-anhydride	Generator
Trimellate anhydride	Generator
Trimellitate 1,2-anhydride	Generator
Trimellitate anhydride	Generator
Trimellitate cyclic 1,2-anhydride	Generator
Tri-mellitic anhydride	MeSH

Chemical Formula

C₉H₄O₅

Average Molecular Mass

192.126 g/mol

Monoisotopic Mass

192.006 g/mol

CAS Registry Number

552-30-7

IUPAC Name

1,3-dioxo-1,3-dihydro-2-benzofuran-5-carboxylic acid

Traditional Name

trimellitic anhydride

SMILES

OC(=O)C1=CC2=C(C=C1)C(=O)OC2=O

InChI Identifier

InChI=1S/C9H4O5/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h1-3H,(H,10,11)

InChI Key

SRPWOOOHEPICQU-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phthalic anhydrides. Phthalic anhydrides are compounds containing a phthalic anhydride moiety (or a derivative thereof), which consists of a benzene fused to a furan-1,3-dione.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Benzofuranones

Direct Parent

Phthalic anhydrides

Alternative Parents

Substituents

Phthalic anhydride
Phthalic_anhydride
Isobenzofuranone
Isocoumaran
Tricarboxylic acid or derivatives
Benzenoid
Carboxylic acid anhydride
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

2-benzofurans (CHEBI:53050 )
dioxo monocarboxylic acid (CHEBI:53050 )
cyclic dicarboxylic anhydride (CHEBI:53050 )

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	2.89 g/L	ALOGPS
logP	0.98	ALOGPS
logP	1.08	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.38	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	44.62 m³·mol⁻¹	ChemAxon
Polarizability	16.41 Å³	ChemAxon
Number of Rings	2	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-006w-1900000000-34e6ab9234e62e62c685	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 (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-a68492c6e88f5371d12a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0900000000-83431333c29d8ecab5c4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-1900000000-5901a78794f1e20ae980	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-f722addcc44944ae0491	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0005-0900000000-dd3650884ec228f0940a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udj-1900000000-e50401843fec078367ed	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C 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	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	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum