Summary

IMPPAT Phytochemical identifier: IMPHY009658

Phytochemical name: 4-Ethyl-o-xylene

Synonymous chemical names:
1,2-dimethyl-4-ethyl-benzene

External chemical identifiers:
CID:13629, ChEBI:89727, ZINC:ZINC000001699567, FDASRS:S21X4T3N1G, SureChEMBL:SCHEMBL270167, MolPort-006-112-682

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Chemical structure information

SMILES:
CCc1ccc(c(c1)C)C

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

InChIKey:
SBUYFICWQNHBCM-UHFFFAOYSA-N

DeepSMILES:
CCcccccc6)C))C

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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: Xylenes

NP-Likeness score: -1.044

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Chemical structure download