CHEMICAL AND PHYSICAL PROPERTIES
| Collision Cross Section | 179.65 Ų [M-H-CO2]- [CCS Type: DT; Buffer gas: N2; Dataset: PFAS] 200.76 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Dataset: PFAS] |
|---|---|
| Chemical Classes | PFAS |
SAFETY INFORMATION
| Signal word | Danger |
|---|---|
| Pictogram(s) |
 Exclamation Mark Irritant GHS07  Health Hazard GHS08 |
| GHS Hazard Statements |
H351:Carcinogenicity H362:Reproductive toxicity, effects on or via lactation H372:Specific target organ toxicity, repeated exposure |
| Precautionary Statement Codes |
P202:Do not handle until all safety precautions have been read and understood. P260:Do not breathe dust/fume/gas/mist/vapours/spray. P263:Avoid contact during pregnancy/while nursing. P301+P312:IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell. P308+P313:IF exposed or concerned: Get medical advice/attention. |
COMPUTED DESCRIPTORS
| Molecular Weight | 664.10 g/mol |
|---|---|
| XLogP3 | 8.3 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 27 |
| Rotatable Bond Count | 11 |
| Exact Mass | 663.9577333 g/mol |
| Monoisotopic Mass | 663.9577333 g/mol |
| Topological Polar Surface Area | 37.3 Ų |
| Heavy Atom Count | 40 |
| Formal Charge | 0 |
| Complexity | 970 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |