EcoDrugPlus


Synonyms	4-Vinyl-Phenol
Molecule Category	Free-form
UNII	OA7V1SM8YL
EPA CompTox	DTXSID7073301
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Synonyms

4-Vinyl-Phenol

Molecule Category

Free-form

UNII

OA7V1SM8YL

EPA CompTox

DTXSID7073301

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	FUGYGGDSWSUORM-UHFFFAOYSA-N
Smiles	Oc1ccc(C=C)cc1
InChI	InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2

InChI Key

FUGYGGDSWSUORM-UHFFFAOYSA-N

Smiles

Oc1ccc(C=C)cc1

InChI

InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2

Property Name	Value
Molecular Formula	C8H8O
Molecular Weight	120.15
AlogP	2.14
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	20.23
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C8H8O

Molecular Weight

120.15

AlogP

2.14

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

20.23

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

9.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Triticum aestivum	-	-	-	-	83-94

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Triticum aestivum

83-94

Resources	Reference
CAS NUMBER	2628-17-3
ChEMBL	CHEMBL349881
FDA SRS	OA7V1SM8YL
PubChem	62453
SureChEMBL	SCHEMBL59328
ZINC	ZINC00895826

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

PubChem

SureChEMBL

ZINC

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

4-VINYLPHENOL

Structure

Physicochemical Descriptors

Pharmacology

Cross References