Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002473

Phytochemical name: Toluene

Synonymous chemical names:
Toluene, toluene*, methylbenzene, toluene

External chemical identifiers:
CID:CID_1140, ChEMBL:CHEMBL9113, ChEBI:CHEBI:17578, ZINC:ZINC000000967534, FDASRS:3FPU23BG52, SureChEMBL:SCHEMBL1, MolPort-000-872-060

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Chemical structure information

SMILES:
Cc1ccccc1

InChI:
InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3

InChIKey:
YXFVVABEGXRONW-UHFFFAOYSA-N

DeepSMILES:
Ccccccc6

Link to spectral information:
MSBNK-NILU-NL000521

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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: Toluenes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: -0.902

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Chemical structure download