ContaminantDB: Styrene oxide

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:34:24 UTC

Update Date

2016-11-09 01:09:16 UTC

Accession Number

CHEM004088

Identification

Common Name

Styrene oxide

Class

Small Molecule

Description

An epoxide that is oxirane in which one of the hydrogens has been replaced by a phenyl group.

Contaminant Sources

Clean Air Act Chemicals
HPV EPA Chemicals
IARC Carcinogens Group 2A
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(Epoxyethyl)benzene	ChEBI
1,2-Epoxy-1-phenylethane	ChEBI
1,2-Epoxyethylbenzene	ChEBI
1-Phenyl-1,2-epoxyethane	ChEBI
1-Phenyloxirane	ChEBI
alpha,beta-Epoxystyrene	ChEBI
Epoxyethylbenzene	ChEBI
Epoxystyrene	ChEBI
Phenethylene oxide	ChEBI
Phenyl oxirane	ChEBI
Phenylethylene oxide	ChEBI
Phenyloxirane	ChEBI
Styrene 7,8-oxide	ChEBI
Styrene epoxide	ChEBI
Styrene-7,8-oxide	ChEBI
Styryl oxide	ChEBI
a,b-Epoxystyrene	Generator
Α,β-epoxystyrene	Generator
Styrene oxide	MeSH
Styrene oxide, (R)-isomer	MeSH, HMDB
Styrene oxide, (S)-isomer	MeSH, HMDB
Styrene oxide, (+-)-isomer	MeSH, HMDB

Chemical Formula

C₈H₈O

Average Molecular Mass

120.151 g/mol

Monoisotopic Mass

120.058 g/mol

CAS Registry Number

96-09-3

IUPAC Name

2-phenyloxirane

Traditional Name

(+-)-styrene oxide

SMILES

C1OC1C1=CC=CC=C1

InChI Identifier

InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2

InChI Key

AWMVMTVKBNGEAK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

epoxide (CHEBI:17907 )
styrene oxide (CPD-13773 )

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	1.26 g/L	ALOGPS
logP	1.72	ALOGPS
logP	1.74	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	35.33 m³·mol⁻¹	ChemAxon
Polarizability	12.95 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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9100000000-65b82480c3888fa3d1d7	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9200000000-b4eb73a2a96ffcb5044f	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9100000000-2de812e0d003816c42f5	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9100000000-ea96f470ccc073c67843	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0kdi-9600000000-ee02f9b2bd239f01f9b0	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9100000000-65b82480c3888fa3d1d7	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9200000000-b4eb73a2a96ffcb5044f	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9100000000-2de812e0d003816c42f5	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9100000000-ea96f470ccc073c67843	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0kdi-9600000000-ee02f9b2bd239f01f9b0	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9300000000-0eb9051f4bf1612711c8	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	splash10-00di-0900000000-c316639ccb025ee50e01	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-1900000000-16295b16b89053220f20	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fb9-9200000000-8e87d360385ae6a8b2af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-90295e12456f0d4a93e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-2900000000-50f3b50d2724c8bdba29	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-0a273d706a750a092c6b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fml-7900000000-50f5c2bb3e33f21cf418	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udl-9800000000-51bf10c9a49304aedbd5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fbc-9200000000-ffc57729065066388ab1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-4900000000-6b55bbc0efd27cf860e2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9100000000-c5b00867d222693918bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-9200000000-48d1e7379c8abfd9455e	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
1D NMR	13C 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

HMDB0062765

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

2-Phenyloxirane

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Styrene_oxide

Chemspider ID

Not Available

ChEBI ID

17907

PubChem Compound ID

7276

Kegg Compound ID

C02083

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11551533

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=19245253

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=24320693

Styrene oxide (CHEM004088)

Structure for CHEM004088: Styrene oxide