Summary

IMPPAT Phytochemical identifier: IMPHY016152

Phytochemical name: 1-Phenylbutane-1,4-diol

Synonymous chemical names:
1-phenyl-1,4-butanediol

External chemical identifiers:
CID:263851, SureChEMBL:SCHEMBL2316371

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Chemical structure information

SMILES:
OCCCC(c1ccccc1)O

InChI:
InChI=1S/C10H14O2/c11-8-4-7-10(12)9-5-2-1-3-6-9/h1-3,5-6,10-12H,4,7-8H2

InChIKey:
OKWLUBCSBVYYTC-UHFFFAOYSA-N

DeepSMILES:
OCCCCcccccc6))))))O

Functional groups:
CO

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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: 0.7

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Chemical structure download