Summary

IMPPAT Phytochemical identifier: IMPHY012088

Phytochemical name: Mesitylene

Synonymous chemical names:
1,3,5-trimethyl benzene, 1,3,5-trimethyl-benzene, 1,3,5-trimethylbenzene, mesitilene, mesitylene

External chemical identifiers:
CID:7947, ChEMBL:CHEMBL1797281, ChEBI:34833, ZINC:ZINC000001699890, FDASRS:887L18KQ6X, SureChEMBL:SCHEMBL26115, MolPort-001-757-274

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Chemical structure information

SMILES:
Cc1cc(C)cc(c1)C

InChI:
InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3

InChIKey:
AUHZEENZYGFFBQ-UHFFFAOYSA-N

DeepSMILES:
CcccC)ccc6)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

NP-Likeness score: -0.269

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Chemical structure download