Summary

IMPPAT Phytochemical identifier: IMPHY013752

Phytochemical name: Propylbenzene

Synonymous chemical names:
1-propylbenzene, phenylpropane, propyl benzene, propylbenzene, propylenzene

External chemical identifiers:
CID:7668, ChEMBL:CHEMBL286062, ChEBI:42630, ZINC:ZINC000001747837, FDASRS:0WR86ZHG2Z, SureChEMBL:SCHEMBL40575, MolPort-019-372-847

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Chemical structure information

SMILES:
CCCc1ccccc1

InChI:
InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3

InChIKey:
ODLMAHJVESYWTB-UHFFFAOYSA-N

DeepSMILES:
CCCcccccc6

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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: Phenylpropanes

NP-Likeness score: -0.355

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Chemical structure download