ContaminantDB: N,N'-m-Phenylenedimaleimide

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:42:30 UTC

Update Date

2016-11-09 01:14:25 UTC

Accession Number

CHEM011650

Identification

Common Name

N,N'-m-Phenylenedimaleimide

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Phenyl-13-bismaleimide	ChEMBL

Chemical Formula

C₁₄H₈N₂O₄

Average Molecular Mass

268.228 g/mol

Monoisotopic Mass

268.048 g/mol

CAS Registry Number

3006-93-7

IUPAC Name

1-[3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)phenyl]-2,5-dihydro-1H-pyrrole-2,5-dione

Traditional Name

1-[3-(2,5-dioxopyrrol-1-yl)phenyl]pyrrole-2,5-dione

SMILES

O=C1C=CC(=O)N1C1=CC(=CC=C1)N1C(=O)C=CC1=O

InChI Identifier

InChI=1S/C14H8N2O4/c17-11-4-5-12(18)15(11)9-2-1-3-10(8-9)16-13(19)6-7-14(16)20/h1-8H

InChI Key

IPJGAEWUPXWFPL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylpyrrolines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrroline ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolines

Sub Class

Phenylpyrrolines

Direct Parent

Phenylpyrrolines

Alternative Parents

Substituents

1-phenylpyrroline
Maleimide
Monocyclic benzene moiety
Carboxylic acid imide, n-substituted
Benzenoid
Carboxylic acid imide
Dicarboximide
Pyrrole
Carboxylic acid derivative
Azacycle
Carbonyl group
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.18 g/L	ALOGPS
logP	0.76	ALOGPS
logP	0.52	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	0.08	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	74.76 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	69.99 m³·mol⁻¹	ChemAxon
Polarizability	25.2 Å³	ChemAxon
Number of Rings	3	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	splash10-014i-0090000000-e3ff50c832a955169ef3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0090000000-d314d713dc2dad8f4b49	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ks-2920000000-b76962388481dde3a86c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-82309cf96c5932edd039	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0090000000-d11d60cdfc02ba72ef2b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0hg9-3890000000-93f6eb76c3e81d5ff2dd	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

18156

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

N,N'-m-Phenylenedimaleimide (CHEM011650)

Structure for CHEM011650: N,N'-m-Phenylenedimaleimide