Summary

IMPPAT Phytochemical identifier: IMPHY016153

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

Synonymous chemical names:
1-phenylethane-1,2-diol, styrene glycol

External chemical identifiers:
CID:7149, ChEMBL:CHEMBL3188703, FDASRS:2ZAC511UK8, SureChEMBL:SCHEMBL24750, MolPort-001-787-166

---

Chemical structure information

SMILES:
OCC(c1ccccc1)O

InChI:
InChI=1S/C8H10O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8-10H,6H2

InChIKey:
PWMWNFMRSKOCEY-UHFFFAOYSA-N

DeepSMILES:
OCCcccccc6))))))O

Functional groups:
CO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

---

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: 0.514

---

Chemical structure download