Bromobenzene-2,3-oxide (PAMDB000973)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB000973
Identification
Name: Bromobenzene-2,3-oxide
Description:Bromobenzene-2,3-oxide is a member of the chemical class known as Organic Compounds. These are compounds containing at least one carbon atom.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • (3S)-2,3-epoxysqualene
  • (3s)-2,3-Epoxysqualene
  • (S)-squalene-2,3-epoxide
  • 2,3-EDSQ
  • 2,3-epoxisqualene
  • 2,3-oxidosqualene
  • 2-Bromo-7-oxabicyclo(4.1.0)hepta-2,4-diene
  • Bromobenzene 2,3-oxide
  • Bromobenzene-2,3-epoxide
  • Oxidosqualene
  • Squalene 2,3-epoxide
  • Squalene 2,3-oxide
Chemical Formula: C6H5BrO
Average Molecular Weight: 173.007
Monoisotopic Molecular Weight: 171.952377429
InChI Key: RLBVUCNBWFGERE-UHFFFAOYSA-N
InChI:InChI=1S/C6H5BrO/c7-4-2-1-3-5-6(4)8-5/h1-3,5-6H
CAS number: 71942-12-6
IUPAC Name:2-bromo-7-oxabicyclo[4.1.0]hepta-2,4-diene
Traditional IUPAC Name: bromobenzene 2,3-oxide
SMILES:BrC1=CC=CC2OC12
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as epoxides. These are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms).
Kingdom Organic compounds
Super ClassOrganoheterocyclic compounds
Class Epoxides
Sub ClassNot Available
Direct Parent Epoxides
Alternative Parents
Substituents
  • Oxacycle
  • Bromoalkene
  • Haloalkene
  • Vinyl halide
  • Vinyl bromide
  • Ether
  • Oxirane
  • Dialkyl ether
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organobromide
  • Organohalogen compound
  • Aliphatic heteropolycyclic compound
Molecular Framework Aliphatic heteropolycyclic compounds
External Descriptors Not Available
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility4.5 mg/mLALOGPS
logP1.45ALOGPS
logP1.36ChemAxon
logS-1.6ALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.53 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity36.59 m3·mol-1ChemAxon
Polarizability12.81 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Cytoplasm
Reactions:
Bromobenzene-2,3-oxide + Glutathione <> 2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene
Pathways:
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-4d0af2a4032f71805903View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-8a3164434a580c4c3923View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fb9-5900000000-9bee8ae0436c4d59dcd6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-a50f5e96d702c07a489cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1900000000-ea876f1d985e2abcc8e4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-5dfcf97f01d0f8cb8133View in MoNA
References
References:
  • Kanehisa, M., Goto, S., Sato, Y., Furumichi, M., Tanabe, M. (2012). "KEGG for integration and interpretation of large-scale molecular data sets." Nucleic Acids Res 40:D109-D114. Pubmed: 22080510
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
CHEBI IDNot Available
HMDB IDHMDB60446
Pubchem Compound ID3036760
Kegg IDC14840
ChemSpider ID2300709
Wikipedia IDNot Available
BioCyc IDEPOXYSQUALENE
EcoCyc IDEPOXYSQUALENE

Enzymes

Protein Details
• GSH-dependent disulfide bond oxidoreductase
General function:
Not Available
Specific function:
Not Available
Gene Name:
yfcG
Locus Tag:
PA1033
Molecular weight:
24.5 kDa