Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000031

Phytochemical name: 1,4-Dimethoxybenzene

Synonymous chemical names:
1,4-di-methoxybenzene, 1,4 dimethoxy-benzene, p-dimethoxybenzene, benzene,1,4-dimethoxy, 1,4-dimethoxybenzene, hydroquinone dimethyl ether, 1,4-Dimethoxybenzene

External chemical identifiers:
CID:CID_9016, ChEMBL:CHEMBL1668604, ZINC:ZINC000000388747, FDASRS:24WC6T6X0G, SureChEMBL:SCHEMBL8489, MolPort-001-768-565

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Chemical structure information

SMILES:
COc1ccc(cc1)OC

InChI:
InChI=1S/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3

InChIKey:
OHBQPCCCRFSCAX-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))OC

Functional groups:
cOC

Link to spectral information:
MSBNK-Fac_Eng_Univ_Tokyo-JP007224

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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: Methoxybenzenes

NP-Likeness score: -0.184

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Chemical structure download