ChemFOnt: Showing chemical card for 3,3-Dichloro-4-(dichloromethylene)-2,5-pyrrolidinedione (CFc000015915)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:05:16 UTC

Chemfont ID

CFc000015915

Molecule Identification

Common Name

3,3-Dichloro-4-(dichloromethylene)-2,5-pyrrolidinedione

Definition

Bacterial mutagen produced by chlorination of simulated poultry chiller wate

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
DC-DCM-p	HMDB
3,3-Dichloro-4-(dichloromethylene)-2,5-pyrrolidinedione	MeSH

Chemical Formula

C₅HCl₄NO₂

Average Molecular Weight

248.879

Monoisotopic Molecular Weight

246.876139109

IUPAC Name

3,3-dichloro-4-(dichloromethylidene)pyrrolidine-2,5-dione

Traditional Name

3,3-dichloro-4-(dichloromethylidene)pyrrolidine-2,5-dione

CAS Registry Number

165606-93-9

SMILES

ClC(Cl)=C1C(=O)NC(=O)C1(Cl)Cl

InChI Identifier

InChI=1S/C5HCl4NO2/c6-2(7)1-3(11)10-4(12)5(1,8)9/h(H,10,11,12)

InChI Key

QURBORJOJALFAD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrrolidine-2-ones. These are pyrrolidines which bear a C=O group at position 2 of the pyrrolidine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolidines

Sub Class

Pyrrolidones

Direct Parent

Pyrrolidine-2-ones

Alternative Parents

Substituents

2-pyrrolidone
Carboxylic acid imide
Dicarboximide
Carboxylic acid imide, n-unsubstituted
Vinylogous halide
Ketene acetal or derivatives
Lactam
Carboxylic acid derivative
Azacycle
Vinyl chloride
Vinyl halide
Chloroalkene
Haloalkene
Organonitrogen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Alkyl chloride
Alkyl halide
Carbonyl group
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034898)
Cytoplasm (HMDB: HMDB0034898)

Source

Exogenous

Exogenous (HMDB: HMDB0034898)

Food

Food (HMDB: HMDB0034898)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034898)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.031 g/L	ALOGPS
logP	2.2	ALOGPS
logP	1.85	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	5.3	ChemAxon
pKa (Strongest Basic)	-6.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.17 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	57.01 m³·mol⁻¹	ChemAxon
Polarizability	18.07 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0034898

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013475

KNApSAcK ID

Not Available

Chemspider ID

136381

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

154800

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,3-Dichloro-4-(dichloromethylene)-2,5-pyrrolidinedione (CFc000015915)

MOL for CFc000015915 (3,3-Dichloro-4-(dichloromethylene)-2,5-pyrrolidinedione)

3D MOL for CFc000015915 (3,3-Dichloro-4-(dichloromethylene)-2,5-pyrrolidinedione)

3D SDF for CFc000015915 (3,3-Dichloro-4-(dichloromethylene)-2,5-pyrrolidinedione)

3D-SDF for CFc000015915 (3,3-Dichloro-4-(dichloromethylene)-2,5-pyrrolidinedione)

PDB for CFc000015915 (3,3-Dichloro-4-(dichloromethylene)-2,5-pyrrolidinedione)

3D PDB for CFc000015915 (3,3-Dichloro-4-(dichloromethylene)-2,5-pyrrolidinedione)

SMILES for CFc000015915 (3,3-Dichloro-4-(dichloromethylene)-2,5-pyrrolidinedione)

INCHI for CFc000015915 (3,3-Dichloro-4-(dichloromethylene)-2,5-pyrrolidinedione)

Structure for CFc000015915 (3,3-Dichloro-4-(dichloromethylene)-2,5-pyrrolidinedione)

3D Structure for CFc000015915 (3,3-Dichloro-4-(dichloromethylene)-2,5-pyrrolidinedione)