Metabolite Butanediol mononitrate
- Name
- Butanediol mononitrate
- Description
- Not Available
- Structure
Structure for Butanediol mononitrate
- Synonyms
- Not Available
- UNII
- U1Q234E2R1
- CAS number
- Not Available
- Weight
- Average: 135.119
Monoisotopic: 135.053157774 - Chemical Formula
- C4H9NO4
- InChI Key
- FBOGSWRRYABFKU-UHFFFAOYSA-N
- InChI
- InChI=1S/C4H9NO4/c6-3-1-2-4-9-5(7)8/h6H,1-4H2
- IUPAC Name
- 4-(nitrooxy)butan-1-ol
- SMILES
- OCCCCO[N+]([O-])=O
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 129.6915932 predictedDarkChem Lite v0.1.0 [M-H]- 126.32035 predictedDeepCCS 1.0 (2019) [M+H]+ 128.3402932 predictedDarkChem Lite v0.1.0 [M+H]+ 129.09099 predictedDeepCCS 1.0 (2019) [M+Na]+ 129.7473932 predictedDarkChem Lite v0.1.0 [M+Na]+ 138.03511 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 8187519
- ZINC
- ZINC000034075417
- Predicted Properties
Property Value Source Water Solubility 7.84 mg/mL ALOGPS logP 0.15 ALOGPS logP 0.067 Chemaxon logS -1.2 ALOGPS pKa (Strongest Acidic) 15.97 Chemaxon pKa (Strongest Basic) -2.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 72.6 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 29.75 m3·mol-1 Chemaxon Polarizability 12.55 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