Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID011452

Phytochemical name: 1,2,3,5-Tetramethylbenzene

Synonymous chemical names:
1,2,3,5-tetramethylbenzene

External chemical identifiers:
CID:CID_10695, ChEMBL:CHEMBL1797133, ZINC:ZINC000001586393, FDASRS:0JBI5Y5A5Z, SureChEMBL:SCHEMBL28951

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Chemical structure information

SMILES:
Cc1cc(C)c(c(c1)C)C

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

InChIKey:
BFIMMTCNYPIMRN-UHFFFAOYSA-N

DeepSMILES:
CcccC)ccc6)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

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: -0.447

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Chemical structure download