ONION, OIL (ALLIUM CEPA L.) (CHEM007011)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:20:27 UTC
Update Date2016-11-09 01:09:51 UTC
Accession NumberCHEM007011
Identification
Common NameONION, OIL (ALLIUM CEPA L.)
ClassSmall Molecule
DescriptionAn organic disulfide where the alkyl groups specified are propyl. It is a component of the essential oils obtained from Allium.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HMDB Contaminants - Feces
  • HPV EPA Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1,1'-DithiodipropaneChEBI
4,5-DithiaoctaneChEBI
Di-N-propyl disulfideChEBI
Dipropyl disulphideChEBI
N-Propyl disulfideChEBI
Propyl disulfideChEBI
Di-N-propyl disulphideGenerator
N-Propyl disulphideGenerator
Propyl disulphideGenerator
Disulfide, dipropylHMDB
FEMA 3228HMDB
PropyldithiopropaneHMDB
Chemical FormulaC6H14S2
Average Molecular Mass150.305 g/mol
Monoisotopic Mass150.054 g/mol
CAS Registry Number8002-72-0
IUPAC Name1-(propyldisulfanyl)propane
Traditional Namepropyl disulfide
SMILESCCCSSCCC
InChI IdentifierInChI=1S/C6H14S2/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3
InChI KeyALVPFGSHPUPROW-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassOrganic disulfides
Sub ClassDialkyldisulfides
Direct ParentDialkyldisulfides
Alternative Parents
Substituents
  • Dialkyldisulfide
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP3.57ALOGPS
logP3.06ChemAxon
logS-3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity45.64 m³·mol⁻¹ChemAxon
Polarizability18.07 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9300000000-338033b829d5247885cdSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9300000000-338033b829d5247885cdSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9200000000-d6953da6d396c7f0ef41Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-3900000000-63bc45c91dfe815e889dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-054o-9400000000-4928ea94d9faebe2629fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-9000000000-3d79328158d4297b5324Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1900000000-aa1450d67676f52cdbcfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00b9-9200000000-d494e8f771a82f0ba896Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-2f784615879a49bbf1a8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-006t-8900000000-e05b6a52479a4b8ef0fbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-02aa4feb614e5c0f04aaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03k9-9000000000-401d3dafed03802faefeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-9600000000-b984ea77829f0a61120bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-6103c0da13e3a6d3e1f3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-9000000000-a85de1beef4f9f6f655cSpectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9300000000-7b05b56ec8e21eba8e9dSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0031472
FooDB IDFDB008045
Phenol Explorer IDNot Available
KNApSAcK IDC00001247
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDSSP
Wikipedia LinkNot Available
Chemspider ID11871
ChEBI ID45758
PubChem Compound ID12377
Kegg Compound IDC08373
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=15279303
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=18098065
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=22610968
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=24370661
5. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.