Summary

IMPPAT Phytochemical identifier: IMPHY000581

Phytochemical name: 1,2,3-Trimethylbenzene

Synonymous chemical names:
1,2,3- trimethyl benzene, 1,2,3-trimethyibenzene, 1,2,3-trimethyl-benzene, 1,2,3-trimethylbenzene, benzene,1,2,3-trimethyl, hemimellitene

External chemical identifiers:
CID:10686, ChEMBL:CHEMBL1797279, ChEBI:34037, ZINC:ZINC000001680739, FDASRS:ZK4R7UPH6R, SureChEMBL:SCHEMBL40704, MolPort-001-781-731

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Chemical structure information

SMILES:
Cc1c(C)cccc1C

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

InChIKey:
FYGHSUNMUKGBRK-UHFFFAOYSA-N

DeepSMILES:
CccC)cccc6C

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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: -0.55

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Chemical structure download