Bromobenzene-3,4-oxide (PAMDB000974)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB000974
Identification
Name: Bromobenzene-3,4-oxide
Description:Bromobenzene-3,4-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:
  • 3-Bromo-7-oxabicyclo(4.1.0)hepta-2,4-diene
  • Bromobenzene 3,4-oxide
  • Bromobenzene-3,4-epoxide
Chemical Formula: C6H5BrO
Average Molecular Weight: 173.007
Monoisotopic Molecular Weight: 171.952377429
InChI Key: FVTNDWDQRAAPCD-UHFFFAOYSA-N
InChI:InChI=1S/C6H5BrO/c7-4-1-2-5-6(3-4)8-5/h1-3,5-6H
CAS number: 51981-75-0
IUPAC Name:3-bromo-7-oxabicyclo[4.1.0]hepta-2,4-diene
Traditional IUPAC Name: bromobenzene 3,4-oxide
SMILES:BrC1=CC2OC2C=C1
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
logP1.58ALOGPS
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
Polarizability12.84 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Cytoplasm
Reactions:
Bromobenzene-3,4-oxide + Glutathione <> 3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene
Pathways: Not Available
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-d81fafbfbc3e36a96888View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-fe5cbd0a6b098cdc7c33View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9600000000-122b2abb2cd32abe2767View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-d8390913342ebf631fa8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-3e7ed483db7d2b4c1d8cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-8900000000-522a0512af63c215f765View 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 IDHMDB60448
Pubchem Compound ID108121
Kegg IDC14839
ChemSpider ID97214
Wikipedia IDNot Available
BioCyc IDNot Available

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