Showing metabocard for Naphthalene epoxide (BMDB0006215)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:20:24 UTC
Update Date2020-04-22 15:16:55 UTC
BMDB IDBMDB0006215
Secondary Accession Numbers
  • BMDB06215
Metabolite Identification
Common NameNaphthalene epoxide
DescriptionNaphthalene epoxide belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Based on a literature review a small amount of articles have been published on Naphthalene epoxide.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,2-Epoxy-1,2-dihydro-naphthaleneChEBI
1,2-Epoxy-1,2-dihydronaphthaleneChEBI
Naphthalene 1,2-epoxideChEBI
Naphthalene-1,2-oxideChEBI
(1R,2S)-Naphthalene 1,2-oxideHMDB
(1R,2S)-Naphthalene epoxideHMDB
(1S,2R)-Naphthalene epoxideHMDB
Naphthalene oxideMeSH
Chemical FormulaC10H8O
Average Molecular Weight144.1699
Monoisotopic Molecular Weight144.057514878
IUPAC Name1aH,7bH-naphtho[1,2-b]oxirene
Traditional Namenaphthalene 1,2-oxide
CAS Registry Number17180-88-0
SMILES
O1C2C=CC3=CC=CC=C3C12
InChI Identifier
InChI=1S/C10H8O/c1-2-4-8-7(3-1)5-6-9-10(8)11-9/h1-6,9-10H
InChI KeyXQIJIALOJPIKGX-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNot Available
Direct ParentNaphthalenes
Alternative Parents
Substituents
  • Naphthalene
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cytoplasm
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point42 - 46 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.89ALOGPS
logP2.16ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity43.87 m³·mol⁻¹ChemAxon
Polarizability15.26 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0006215
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023839
KNApSAcK IDNot Available
Chemspider ID97165
KEGG Compound IDNot Available
BioCyc IDCPD-20311
BiGG ID2299951
Wikipedia LinkBenzo(a)pyrene
METLIN IDNot Available
PubChem Compound108063
PDB IDNot Available
ChEBI ID52431
References
Synthesis ReferenceVogel, E.; Klaerner, F. G. 1,2-Naphthalene oxide. Angewandte Chemie, International Edition in English (1968), 7(5), 374-5.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available