Summary

IMPPAT Phytochemical identifier: IMPHY003081

Phytochemical name: 1-(4-Hydroxyphenyl)ethane-1,2-diol

Synonymous chemical names:
1-(4-hydroxy-phenyl)-ethane-1,2-diol

External chemical identifiers:
CID:3081980, ChEBI:125383, SureChEMBL:SCHEMBL950885, MolPort-022-368-149

---

Chemical structure information

SMILES:
OCC(c1ccc(cc1)O)O

InChI:
InChI=1S/C8H10O3/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8-11H,5H2

InChIKey:
VYRWCSXMABWFDW-UHFFFAOYSA-N

DeepSMILES:
OCCcccccc6))O)))))O

Functional groups:
CO, 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: Phenols

ClassyFire Subclass: 1-hydroxy-2-unsubstituted benzenoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP-Likeness score: 0.99

---

Chemical structure download