2-(2H5)phenyl(2H3)oxirane

• ChemBase ID: 177890
• Molecular Formular: C8H8O
• Molecular Mass: 120.14852
• Monoisotopic Mass: 120.05751488
• SMILES: O1CC1c1ccccc1
• Canonical SMILES: O1CC1c1ccccc1
• InChI: InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2
• InChIKey: AWMVMTVKBNGEAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₅)phenyl(^2H₃)oxirane
• IUPAC Traditional name: 2-(^2H₅)phenyl(^2H₃)oxirane
• Synonyms: 2-Phenyloxirane-d8; (Epoxyethyl)benzene-d8; 1,2-Epoxy-1-phenylethane-d8; Phenyloxirane-d8; (±)-Phenylethylene-d8 Oxide; (±)-Phenyloxirane-d8; (±)-Styrene-d8 Oxide; 1,2-Epoxyethylbenzene-d8; 1-Phenyl-1,2-epoxyethane-d6; Epoxystyrene-d8; NSC 637-d8; NSC 7582-d8; Phenethylene-d8 Oxide; Phenylethylene-d8 oxide; STO-d8; Styrene-d8 1',2'-Oxide; Styrene-d8 7,8-Oxide; Styrene-d8 Epoxide; Styryl-d8 Oxide; α,β-Epoxystyrene-d8; rac Styrene-d8 Oxide

Database IDs

• PubChem SID: 164233800
• PubChem CID: 2724922

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7372646
• LogD (pH = 7.4): 1.7372646
• Log P: 1.7372646
• Molar Refractivity: 35.3263 cm^3
• Polarizability: 14.0005665 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - S687798

A labelled major (toxic) metabolite of Styrene (S687790), catalyzed by epoxide hydrolase.

REFERENCES

• Shen, S. et al.: Drug Metab. Disp., 38, 1934 (2010)
• Carlson, G.P. et al.: J. Toxicol. Env. Health, 73, 1689 (2010)