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English
8-(Bromomethyl)-6-methylergoline
group of stereoisomers with the chemical formula C₁₆H₁₉BrN₂
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Statements
instance of
group of stereoisomers
0 references
subclass of
chemical compound
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mass
318.073160708
dalton
1 reference
based on heuristic
inferred from SMILES
chemical formula
C₁₆H₁₉BrN₂
1 reference
based on heuristic
inferred from SMILES
canonical SMILES
CN1CC(CBr)CC2c3cccc4[nH]cc(c34)CC21
1 reference
based on heuristic
inferred from isomeric SMILES
isomeric SMILES
CN1C[C@H](CBr)CC2c3cccc4[nH]cc(c34)C[C@H]21
1 reference
based on heuristic
inferred from InChI
Identifiers
InChI
InChI=1S/C16H19BrN2/c1-19-9-10(7-17)5-13-12-3-2-4-14-16(12)11(8-18-14)6-15(13)19/h2-4,8,10,13,15,18H,5-7,9H2,1H3/t10-,13?,15+/m0/s1
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InChIKey
NRNPZUVPUBSFMI-NXGPAIQASA-N
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CAS Registry Number
52517-34-7
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PubChem CID
148587
1 reference
stated in
PubChem
retrieved
26 December 2021
inferred from
InChIKey
UniChem compound ID
50909649
1 reference
stated in
UniChem
DSSTox substance ID
DTXSID00966955
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DSSTOX compound identifier
DTXCID701394570
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