ChemFOnt: Showing chemical card for 1,1-Dichloroethylene epoxide (CFc000040773)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:42:25 UTC

Chemfont ID

CFc000040773

Molecule Identification

Common Name

1,1-Dichloroethylene epoxide

Definition

1,1-Dichloroethylene epoxide, also known as DCE epoxide is a compound belonging to the family of compounds known as orthocarboxylic acid derivatives. These are organic compounds containing the orhtocarboxylic acid functional group, with the RC(X)(X)X (R=H, alkyl,aryl; X=OH,alkoxy,aryloxy, (substituted amino), etc. (PMID: 16098521 ). Epoxides are compounds containing a cyclic ether with three ring atoms (one oxygen and two carbon atoms). DCE epoxide is a urinary metabolite of 1,1-Dichloroethene (DCE), or vinylidine chloride (PMID: 15319346 , 11270662 ). DCE is mainly used as a comonomer in the production and polymerization of plastics such as polyvinyl chloride, acrylonitrile, and acrylates. As a result, DCE is widely distributed in the environment and in plastics. DCE was the precursor to the original form of saran-wrap or cling-wrap (clear plastic wrap used to preserve foods), but this has been phased out due to concerns over the carcinogenicity of DCE.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,2-Dichlorooxirane	Kegg

Chemical Formula

C₂H₂Cl₂O

Average Molecular Weight

112.943

Monoisotopic Molecular Weight

111.9482701

IUPAC Name

2,2-dichlorooxirane

Traditional Name

C2H2cl2O

CAS Registry Number

68226-83-5

SMILES

ClC1(Cl)CO1

InChI Identifier

InChI=1S/C2H2Cl2O/c3-2(4)1-5-2/h1H2

InChI Key

DPVAHOUXGQHEOI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Epoxides

Sub Class

Not Available

Direct Parent

Epoxides

Alternative Parents

Substituents

Oxacycle
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen compound
Alkyl halide
Alkyl chloride
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

epoxide (CHEBI:34032 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0060333)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	22.4 g/L	ALOGPS
logP	0.8	ALOGPS
logP	1.21	ChemAxon
logS	-0.7	ALOGPS
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	21.28 m³·mol⁻¹	ChemAxon
Polarizability	8.42 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0060333

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C14857

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

119521

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1,1-Dichloroethylene epoxide (CFc000040773)

MOL for CFc000040773 (1,1-Dichloroethylene epoxide)

3D MOL for CFc000040773 (1,1-Dichloroethylene epoxide)

3D SDF for CFc000040773 (1,1-Dichloroethylene epoxide)

3D-SDF for CFc000040773 (1,1-Dichloroethylene epoxide)

PDB for CFc000040773 (1,1-Dichloroethylene epoxide)

3D PDB for CFc000040773 (1,1-Dichloroethylene epoxide)

SMILES for CFc000040773 (1,1-Dichloroethylene epoxide)

INCHI for CFc000040773 (1,1-Dichloroethylene epoxide)

Structure for CFc000040773 (1,1-Dichloroethylene epoxide)

3D Structure for CFc000040773 (1,1-Dichloroethylene epoxide)