Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001757

Phytochemical name: p-Xylene

Synonymous chemical names:
1,4-dimethylbenzene, m- and/or p-xylene, p-xylene, benzene-1,4-dimethyl (p-xylen), xylene, para, p-xylenec, benzene 1,4-dimethyl

External chemical identifiers:
CID:CID_7809, ChEMBL:CHEMBL31561, ChEBI:CHEBI:27417, ZINC:ZINC000000968254, FDASRS:6WAC1O477V, SureChEMBL:SCHEMBL771, MolPort-001-783-900

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Chemical structure information

SMILES:
Cc1ccc(cc1)C

InChI:
InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3

InChIKey:
URLKBWYHVLBVBO-UHFFFAOYSA-N

DeepSMILES:
Ccccccc6))C

Link to spectral information:
MSBNK-Fac_Eng_Univ_Tokyo-JP001535

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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: Xylenes

NP Classifier Biosynthetic pathway: Terpenoids

NP-Likeness score: -0.543

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Chemical structure download