Metabolite Chloroacetaldehyde
- Name
- Chloroacetaldehyde
- Description
- Not Available
- Structure
- Synonyms
- 2-Chloro-1-ethanal / 2-Chloroethanal / Chloroaldehyde / Monochloroacetaldehyde
- UNII
- CF069F5D9C
- CAS number
- 107-20-0
- Weight
- Average: 78.498
Monoisotopic: 77.987242425 - Chemical Formula
- C2H3ClO
- InChI Key
- QSKPIOLLBIHNAC-UHFFFAOYSA-N
- InChI
- InChI=1S/C2H3ClO/c3-1-2-4/h2H,1H2
- IUPAC Name
- 2-chloroacetaldehyde
- SMILES
- [H]C(=O)CCl
- Reactions
- Ifosfamide Chloroacetaldehyde
- Chloroacetaldehyde 2-chloroethanol
- Cyclophosphamide Chloroacetaldehyde
- Ifosfamide Chloroacetaldehyde
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 91.4980402 predictedDarkChem Lite v0.1.0 [M-H]- 91.5973402 predictedDarkChem Lite v0.1.0 [M-H]- 117.32092 predictedDeepCCS 1.0 (2019) [M+H]+ 92.4415402 predictedDarkChem Lite v0.1.0 [M+H]+ 92.6024402 predictedDarkChem Lite v0.1.0 [M+H]+ 119.92502 predictedDeepCCS 1.0 (2019) [M+Na]+ 92.0785402 predictedDarkChem Lite v0.1.0 [M+Na]+ 92.1368402 predictedDarkChem Lite v0.1.0 [M+Na]+ 128.40959 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0013860
- KEGG Compound
- C06754
- ChemSpider
- 21106502
- ChEBI
- 27871
- ChEMBL
- CHEMBL506976
- ZINC
- ZINC000008220699
- Wikipedia
- Chloroacetaldehyde
- Predicted Properties
Property Value Source logP 0.16 Chemaxon pKa (Strongest Acidic) 14.07 Chemaxon pKa (Strongest Basic) -7.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 17.07 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 16.47 m3·mol-1 Chemaxon Polarizability 6.47 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon