Summary

IMPPAT Phytochemical identifier: IMPHY015907

Phytochemical name: 2-Phenylpropanal

Synonymous chemical names:
propionaldehyde, 2-phenyl

External chemical identifiers:
CID:7146, ChEMBL:CHEMBL3730701, ChEBI:149463, FDASRS:8JKX55PKZQ, SureChEMBL:SCHEMBL60688, MolPort-001-780-291

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Chemical structure information

SMILES:
O=CC(c1ccccc1)C

InChI:
InChI=1S/C9H10O/c1-8(7-10)9-5-3-2-4-6-9/h2-8H,1H3

InChIKey:
IQVAERDLDAZARL-UHFFFAOYSA-N

DeepSMILES:
O=CCcccccc6))))))C

Functional groups:
CC=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: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Phenylacetaldehydes

NP-Likeness score: 0.446

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Chemical structure download