Summary

IMPPAT Phytochemical identifier: IMPHY008141

Phytochemical name: Cathinone

Synonymous chemical names:
cathinine, cathinone

External chemical identifiers:
CID:62258, ChEMBL:CHEMBL2104047, ChEBI:4110, ZINC:ZINC000053165481, FDASRS:540EI4406J, SureChEMBL:SCHEMBL34513

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Chemical structure information

SMILES:
C[C@@H](C(=O)c1ccccc1)N

InChI:
InChI=1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3/t7-/m0/s1

InChIKey:
PUAQLLVFLMYYJJ-ZETCQYMHSA-N

DeepSMILES:
C[C@@H]C=O)cccccc6)))))))N

Functional groups:
CN, cC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Phenylalanine-derived alkaloids

NP-Likeness score: -0.082

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Chemical structure download