CID 657329
Basic information
- CAS
316-42-7- Standard SMILES
CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21.[Cl-].[H+]- InChIKey
HUEYSSLYFJVUIS-MRFSYGAJSA-N- Molecular formula
- C29H41ClN2O4
- Average molar mass
- 517.1 g/mol
- Monoisotopic mass
- 516.2754855
Overview
See also: Emetine Hydrochloride (preferred); Emetine (has active moiety).
Names & identifiers
- Preferred name
- CID 657329
- IUPAC
- (2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;hydron;chloride
Names & synonyms
Emetine dihydrochloride hydrate
Database identifiers
- CAS
316-42-7、7083-71-8- PubChem CID
- 657329
- ChEMBL
CHEMBL1255782- EC Number
- 809-653-3
Properties
Computed structural properties
- Topological polar surface area
- 52.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 679
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 1 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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