ContaminantDB: 2,2'-Bioxirane

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:42:06 UTC

Update Date

2016-11-09 01:09:20 UTC

Accession Number

CHEM004351

Identification

Common Name

2,2'-Bioxirane

Class

Small Molecule

Description

Contaminant Sources

Clean Air Act Chemicals
HPV EPA Chemicals
IARC Carcinogens General

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,1'-Bi[ethylene oxide]	ChEBI
1,2:3,4-Butadiene diepoxide	ChEBI
1,2:3,4-Dianhydrothreitol	ChEBI
1,2:3,4-Diepoxybutane	ChEBI
1,3-Butadiene diepoxide	ChEBI
Bioxirane	ChEBI
Butadiendioxyd	ChEBI
Butadiene diepoxide	ChEBI
Butadiene dioxide	ChEBI
Butane diepoxide	ChEBI
DEB	ChEBI
Dioxybutadiene	ChEBI
1,2,3,4-Diepoxybutane	MeSH, HMDB
Diepoxybutane	MeSH, HMDB
Erythritol anhydride, (R-(r,r))-isomer	MeSH, HMDB
Erythritol anhydride, (S-(r,r))-isomer	MeSH, HMDB
Erythritol anhydride, (r,s)-isomer	MeSH, HMDB
1,2-3,4-Diepoxybutane	MeSH, HMDB
Erythritol anhydride	MeSH, HMDB
Erythritol anhydride, ((r,r)-(+-))-isomer	MeSH, HMDB
Butadiene bisoxide	MeSH, HMDB
2,2'-Bioxirane	MeSH

Chemical Formula

C₄H₆O₂

Average Molecular Mass

86.090 g/mol

Monoisotopic Mass

86.037 g/mol

CAS Registry Number

1464-53-5

IUPAC Name

2,2'-bioxirane

Traditional Name

2,2'-bioxirane

SMILES

C1OC1C1CO1

InChI Identifier

InChI=1S/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2

InChI Key

ZFIVKAOQEXOYFY-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
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

epoxide (CHEBI:23704 )

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	326 g/L	ALOGPS
logP	-0.36	ALOGPS
logP	-0.15	ChemAxon
logS	0.58	ALOGPS
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	21.76 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	19.46 m³·mol⁻¹	ChemAxon
Polarizability	8.24 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-7c2141fb39ddf91d09e3	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9000000000-cea2184677a39afa81d5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9000000000-e8717b63f04c68686597	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-6262b5a718a472462fe0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-a934d2f170b4491eca06	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-dab0955fac2b12fe0c8e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-5209d129dd5437183e5c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0670-9000000000-d42bd6e47aba626d3081	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-60b349b0e9ba9345d3f3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-9729b73e1311e67b10f7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0670-9000000000-b2cfccabaa150eca2e16	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9000000000-92ce724db764e0e55300	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-98f204dafb92574f716e	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	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

HMDB0251927

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

Diepoxybutane

Chemspider ID

21106504

ChEBI ID

23704

PubChem Compound ID

Not Available

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

2,2'-Bioxirane (CHEM004351)

Structure for CHEM004351: 2,2'-Bioxirane