Metabolite Ethambutol Aldehyde
- Name
- Ethambutol Aldehyde
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 204.3098
Monoisotopic: 204.183778022 - Chemical Formula
- C10H24N2O2
- InChI Key
- AEUTYOVWOVBAKS-UWVGGRQHSA-N
- InChI
- InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1
- IUPAC Name
- (2S)-2-[(2-{[(2S)-1-hydroxybutan-2-yl]amino}ethyl)amino]butan-1-ol
- SMILES
- CC[C@@H](CO)NCCN[C@@H](CC)CO
- Reactions
- Ethambutol Ethambutol Aldehyde
- Ethambutol Aldehyde 2,2'-(Ethylenediimino)di-butryic acid
- Ethambutol Ethambutol Aldehyde
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 158.777106 predictedDarkChem Lite v0.1.0 [M-H]- 158.927206 predictedDarkChem Lite v0.1.0 [M-H]- 147.15623 predictedDeepCCS 1.0 (2019) [M-H]- 158.777106 predictedDarkChem Lite v0.1.0 [M-H]- 158.927206 predictedDarkChem Lite v0.1.0 [M-H]- 158.777106 predictedDarkChem Lite v0.1.0 [M-H]- 158.927206 predictedDarkChem Lite v0.1.0 [M-H]- 147.15623 predictedDeepCCS 1.0 (2019) [M-H]- 147.15623 predictedDeepCCS 1.0 (2019) [M+H]+ 158.527906 predictedDarkChem Lite v0.1.0 [M+H]+ 158.658306 predictedDarkChem Lite v0.1.0 [M+H]+ 149.5518 predictedDeepCCS 1.0 (2019) [M+H]+ 158.527906 predictedDarkChem Lite v0.1.0 [M+H]+ 158.658306 predictedDarkChem Lite v0.1.0 [M+H]+ 158.527906 predictedDarkChem Lite v0.1.0 [M+H]+ 158.658306 predictedDarkChem Lite v0.1.0 [M+H]+ 149.5518 predictedDeepCCS 1.0 (2019) [M+H]+ 149.5518 predictedDeepCCS 1.0 (2019) [M+Na]+ 158.279906 predictedDarkChem Lite v0.1.0 [M+Na]+ 158.182406 predictedDarkChem Lite v0.1.0 [M+Na]+ 155.68022 predictedDeepCCS 1.0 (2019) [M+Na]+ 158.279906 predictedDarkChem Lite v0.1.0 [M+Na]+ 158.182406 predictedDarkChem Lite v0.1.0 [M+Na]+ 158.279906 predictedDarkChem Lite v0.1.0 [M+Na]+ 158.182406 predictedDarkChem Lite v0.1.0 [M+Na]+ 155.68022 predictedDeepCCS 1.0 (2019) [M+Na]+ 155.68022 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0014474
- KEGG Compound
- C06984
- ChemSpider
- 13433
- ChEBI
- 4877
- ChEMBL
- CHEMBL44884
- ZINC
- ZINC000019364219
- PDBe Ligand
- 95E
- Predicted Properties
Property Value Source logP -0.059 Chemaxon pKa (Strongest Acidic) 14.82 Chemaxon pKa (Strongest Basic) 9.55 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 64.52 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 57.89 m3·mol-1 Chemaxon Polarizability 24.47 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon