ContaminantDB: dimethyl 5-nitroisophthalate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (25)XML

Record Information

Version

1.0

Creation Date

2016-06-03 13:14:45 UTC

Update Date

2026-08-18 07:10:59 UTC

Accession Number

CHEM045417

Identification

Common Name

dimethyl 5-nitroisophthalate

Class

Small Molecule

Description

Dimethyl 5-nitroisophthalate is an organic compound with the formula C10H9NO6 and an average molecular weight of 239.18 g/mol. Dimethyl 5-nitroisophthalate belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has been found in or released from one recorded source, specifically drinking water. The recorded exposure route for this substance is oral.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Dimethyl 5-nitroisophthalic acid	Generator

Chemical Formula

C₁₀H₉NO₆

Average Molecular Mass

239.183 g/mol

Monoisotopic Mass

239.043 g/mol

CAS Registry Number

13290-96-5

IUPAC Name

dimethyl 5-nitrobenzene-1,3-dicarboxylate

Traditional Name

1,3-dimethyl 5-nitrobenzene-1,3-dicarboxylate

SMILES

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

InChI Identifier

InChI=1S/C10H9NO6/c1-16-9(12)6-3-7(10(13)17-2)5-8(4-6)11(14)15/h3-5H,1-2H3

InChI Key

GGTSJKFPGKFLCZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as m-phthalate esters. These are ester derivatives of m-phthalic acids, which are based on a benzene 1,3-dicarboxylic acid skeleton.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

m-Phthalate esters

Alternative Parents

Substituents

Meta-phthalic acid ester
Meta_phthalic_acid
Nitrobenzoate
Benzoate ester
Nitrobenzene
Nitroaromatic compound
Benzoyl
Dicarboxylic acid or derivatives
Methyl ester
Carboxylic acid ester
C-nitro compound
Organic nitro compound
Organic oxoazanium
Carboxylic acid derivative
Organic 1,3-dipolar compound
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organopnictogen 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	0.12 g/L	ALOGPS
logP	1.54	ALOGPS
logP	1.92	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	98.42 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	57.43 m³·mol⁻¹	ChemAxon
Polarizability	22.06 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-0006-0090000000-c047422fb13c75403c3e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006x-0390000000-594e02cb00a924123fe0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ntl-0900000000-2f3104af88e69081b914	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-95e002f9c60e292b8a65	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0090000000-48f25bd65c353a927a17	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052r-1940000000-995af6bf63ba202102f9	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

83316

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

dimethyl 5-nitroisophthalate (CHEM045417)

Structure for CHEM045417: dimethyl 5-nitroisophthalate