Identifiers & Physical Properties
| CAS No. | 60-02-6 |
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| Molecular formula | C10H24N4O4S |
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| Average molar mass | 296.39 g/mol |
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| Monoisotopic mass | 296.15182643 g/mol |
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| SMILES | NC(N)=NCCN1CCCCCCC1.O=S(=O)(O)O |
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| InChIKey | YUFWAVFNITUSHI-UHFFFAOYSA-N |
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| PubChem CID | 86471 |
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| ChEMBL | CHEMBL1345 |
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| EC No. | 211-442-0 |
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| DTXSID | DTXSID20110019 |
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Chemical & Physical Properties
| Topological polar surface area | 151 |
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| Hydrogen bond donors | 4 |
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| Hydrogen bond acceptors | 6 |
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| Rotatable bonds | 3 |
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| Heavy atoms | 19 |
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| Formal charge | 0 |
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| Complexity | 248 |
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| Human Drugs | FDA approved drugs -> Active ingredient |
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| Collision Cross Section | 144.2 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
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Safety & Regulations
| GHS classification | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. |
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| Other safety information | IMAP assessments - Guanidine, [2-(hexahydro-1(2H)-azocinyl)ethyl]-, sulfate (1:1): Environment tier I assessment |
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| Hazard Classes and Categories | Acute Tox. 4 (100%) |
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| Drug Induced Liver Injury | Drug Induced Liver Injury Rank (DILIrank 2.0)Guanethidine monosulfatevNo-DILI-concernNo matchDOI:10.1016/j.drudis.2016.02.015 |
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