ContaminantDB: Piperonyl sulfoxide

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:30:15 UTC

Update Date

2016-11-09 01:15:23 UTC

Accession Number

CHEM016393

Identification

Common Name

Piperonyl sulfoxide

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-[2-(Octane-1-sulphinyl)propyl]-2H-1,3-benzodioxole	Generator
1,2-(Methylenedioxy)-4-(2-(octylsulfinyl)propyl)benzene	MeSH
Sulfoxide, (r,r)-isomer	MeSH
Sulfoxide, (r,s)-isomer	MeSH

Chemical Formula

C₁₈H₂₈O₃S

Average Molecular Mass

324.480 g/mol

Monoisotopic Mass

324.176 g/mol

CAS Registry Number

120-62-7

IUPAC Name

5-[2-(octane-1-sulfinyl)propyl]-2H-1,3-benzodioxole

Traditional Name

sulfoxide

SMILES

CCCCCCCCS(=O)C(C)CC1=CC2=C(OCO2)C=C1

InChI Identifier

InChI=1S/C18H28O3S/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17/h9-10,13,15H,3-8,11-12,14H2,1-2H3

InChI Key

ATTZFSUZZUNHBP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
Benzenoid
Sulfoxide
Oxacycle
Sulfinyl compound
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

benzodioxoles (CHEBI:82267 )
Synergists (C19147 )

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	0.028 g/L	ALOGPS
logP	4.39	ALOGPS
logP	4.2	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	92.47 m³·mol⁻¹	ChemAxon
Polarizability	37.48 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-03di-3900000000-d884c29d20668c7a9629	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	splash10-01t9-0729000000-f380f25f26f1308d2a37	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03fs-6944000000-ad57cd37216881a1bc13	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-07bf-9800000000-83d9e6498d7bd26c7255	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0229-0349000000-1c3fe5b66b47b6cd26e0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-2891000000-f5bb733759e0d9ba3436	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ot-9610000000-13323b0b389a28ab9675	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

HMDB0258607

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

C00049313

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

8134

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

C19147

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Piperonyl sulfoxide (CHEM016393)

Structure for CHEM016393: Piperonyl sulfoxide