Identifiers & Physical Properties
| CAS No. | 1078-21-3 |
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| Molecular formula | C10H13NO2 |
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| Average molar mass | 179.22 g/mol |
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| Monoisotopic mass | 179.09462866 g/mol |
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| SMILES | NCC(CC(=O)O)c1ccccc1 |
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| InChIKey | DAFOCGYVTAOKAJ-UHFFFAOYSA-N |
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| PubChem CID | 14113 |
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| ChEMBL | CHEMBL315818 |
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| ChEBI | CHEBI:136039 |
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| EC No. | 214-079-6 |
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| DTXSID | DTXSID70870838 |
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Chemical & Physical Properties
| XLogP | -1.6 |
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| Topological polar surface area | 63.3 |
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| Hydrogen bond donors | 2 |
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| Hydrogen bond acceptors | 3 |
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| Rotatable bonds | 4 |
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| Heavy atoms | 13 |
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| Formal charge | 0 |
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| Complexity | 164 |
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| Drugs | Pharmaceuticals -> Synthetic Cannabinoids or Psychoactive Compounds |
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Safety & Regulations
| GHS classification | WarningH315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Hazard Classes and Categories | Skin Irrit. 2 (75%) |
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