Metabolite Bromonitroethanol
- Name
- Bromonitroethanol
- Description
- Not Available
- Structure
Structure for Bromonitroethanol
- Synonyms
- Not Available
- UNII
- FA22WV2B2Z
- CAS number
- Not Available
- Weight
- Average: 169.962
Monoisotopic: 168.937456 - Chemical Formula
- C2H4BrNO3
- InChI Key
- OGGHUMVMTWCANK-UHFFFAOYSA-N
- InChI
- InChI=1S/C2H4BrNO3/c3-2(1-5)4(6)7/h2,5H,1H2
- IUPAC Name
- 2-bromo-2-nitroethan-1-ol
- SMILES
- [H]C(Br)(CO)[N+]([O-])=O
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 125.25987 predictedDeepCCS 1.0 (2019) [M+H]+ 128.05965 predictedDeepCCS 1.0 (2019) [M+Na]+ 136.17891 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 86203
- Predicted Properties
Property Value Source Water Solubility 15.7 mg/mL ALOGPS logP 0.2 ALOGPS logP 0.045 Chemaxon logS -1 ALOGPS pKa (Strongest Acidic) 7.6 Chemaxon pKa (Strongest Basic) -3.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 63.37 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 25.26 m3·mol-1 Chemaxon Polarizability 10.49 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon