Pyrrolo[3,4-c]pyrrole-1,4-dione, 3,6-bis(4-chlorophenyl)-2,5-dihydro- (CED0190131)

Record Information

Version

1.0

Creation Date

2016-05-19 04:47:12 UTC

Update Date

2026-04-17 19:24:08 UTC

Accession Number

CHEM015274

Identification

Common Name

Pyrrolo[3,4-c]pyrrole-1,4-dione, 3,6-bis(4-chlorophenyl)-2,5-dihydro-

Class

Small Molecule

Description

Pyrrolo[3,4-c]pyrrole-1,4-dione, 3,6-bis(4-chlorophenyl)-2,5-dihydro- belongs to the phenylpyrrolines, a subclass of pyrrolines within the organic compounds. This organoheterocyclic compound has the chemical formula C18H10Cl2N2O2 and an average molecular weight of 357.19 g/mol. In industrial applications, the compound is utilized as a pigment and a dye. It is used in several types of plastics, including High-Density Polyethylene, Low-Density Polyethylene, Polypropylene, Polystyrene, Polyvinyl Chloride, Polyethylene Terephthalate, Polyamide, Polyurethane, Acrylonitrile butadiene styrene, and Polycarbonate. Regarding environmental occurrence, the compound has been identified in one recorded source: drinking water and water supply, specifically drinking water. The recorded exposure route associated with this source is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₈H₁₀Cl₂N₂O₂

Average Molecular Mass

357.190 g/mol

Monoisotopic Mass

356.012 g/mol

CAS Registry Number

84632-65-5

IUPAC Name

bis(4-chlorophenyl)pyrrolo[3,4-c]pyrrole-1,4-diol

Traditional Name

bis(4-chlorophenyl)pyrrolo[3,4-c]pyrrole-1,4-diol

SMILES

OC1=NC(=C2C(O)=NC(=C12)C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C18H10Cl2N2O2/c19-11-5-1-9(2-6-11)15-13-14(18(24)21-15)16(22-17(13)23)10-3-7-12(20)8-4-10/h1-8H,(H,21,24)(H,22,23)

InChI Key

JNNHVXMCVRYTTN-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

2-phenylpyrroline
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Vinylogous amide
Pyrrole
Carboxamide group
Secondary carboxylic acid amide
Lactam
Carboxylic acid derivative
Azacycle
Organohalogen compound
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organochloride
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	0.0054 g/L	ALOGPS
logP	3.66	ALOGPS
logP	3.86	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.37	ChemAxon
pKa (Strongest Basic)	1.71	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	65.18 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	95.18 m³·mol⁻¹	ChemAxon
Polarizability	36.5 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0009000000-ee0a72ada902e7b35f65	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0019000000-4807595e5400e6073938	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-1964000000-0182040ec717292bed85	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0009000000-c38fa465ffdbbfa3fbcb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4l-0409000000-ba9f0996bbf89223d209	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0296-0945000000-153bec44ce48de84f1db	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
524.0	Log mg/kg	[290:930]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Mitogen-activated protein kinase kinase kinase kinase 4	O95819	Humans	Predicted (SEA)	1533.55
Click to view 3D structure	Multidrug and toxin extrusion protein 1	Q8K0H1	Mus musculus	Predicted (SEA)	7.31783
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	3676.74
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	3259.08
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	3670.51
Click to view 3D structure	cAMP-dependent protein kinase catalytic subunit alpha	P17612	Humans	Predicted (SEA)	2240.66
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	2621.11
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	4305.22
Click to view 3D structure	Misshapen-like kinase 1	Q8N4C8	Humans	Predicted (SEA)	2066.2
Click to view 3D structure	Mitogen-activated protein kinase 14	Q16539	Humans	Predicted (SEA)	2594.64
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	1200.12
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	1087.55
Click to view 3D structure	Methionine--tRNA ligase	A0A3N3ZFK4	Enterococcus faecalis	Predicted (SEA)	15.5698
Click to view 3D structure	Methionine--tRNA ligase	P67578	Staphylococcus aureus (strain Mu50 / ATCC 700699)	Predicted (SEA)	15.5698
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	1082.96
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	3981.44
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	3472.0
Click to view 3D structure	Rho-associated protein kinase 2	O75116	Humans	Predicted (SEA)	3492.24
Click to view 3D structure	Rho-associated protein kinase 1	Q13464	Humans	Predicted (SEA)	3538.01
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	4015.54
Click to view 3D structure	Glycogen synthase kinase-3 alpha	P49840	Humans	Predicted (SEA)	3542.37
Click to view 3D structure	MAP kinase-activated protein kinase 2	P49137	Humans	Predicted (SEA)	3291.39
Click to view 3D structure	Serine/threonine-protein kinase N2	Q16513	Humans	Predicted (SEA)	3078.86
Click to view 3D structure	RAC-alpha serine/threonine-protein kinase	P31749	Humans	Predicted (SEA)	3665.76
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	1261.24