Summary

IMPPAT Phytochemical identifier: IMPHY016179

Phytochemical name: 1,3-Diethylbenzene

Synonymous chemical names:
1,3-diethylbenzene

External chemical identifiers:
CID:8864, ZINC:ZINC000001691006, FDASRS:ZM2X7I1G8Y, SureChEMBL:SCHEMBL166894, MolPort-001-786-117

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Chemical structure information

SMILES:
CCc1cccc(c1)CC

InChI:
InChI=1S/C10H14/c1-3-9-6-5-7-10(4-2)8-9/h5-8H,3-4H2,1-2H3

InChIKey:
AFZZYIJIWUTJFO-UHFFFAOYSA-N

DeepSMILES:
CCcccccc6)CC

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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

NP-Likeness score: -0.474

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Chemical structure download