Summary

IMPPAT Phytochemical identifier: IMPHY003393

Phytochemical name: 1-Phenyl-1,2-butanediol

Synonymous chemical names:
1-phenyl-1,2-butanediol

External chemical identifiers:
CID:31433, SureChEMBL:SCHEMBL6939841

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Chemical structure information

SMILES:
CCC(C(c1ccccc1)O)O

InChI:
InChI=1S/C10H14O2/c1-2-9(11)10(12)8-6-4-3-5-7-8/h3-7,9-12H,2H2,1H3

InChIKey:
WFSOUGZEVPHHSM-UHFFFAOYSA-N

DeepSMILES:
CCCCcccccc6))))))O))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 Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.793

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Chemical structure download