EcoDrugPlus


Synonyms	2-Allylphenol
Molecule Category	Free-form
UNII	O04F145ZJZ
EPA CompTox	DTXSID3022164
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

2-Allylphenol

Molecule Category

Free-form

UNII

O04F145ZJZ

EPA CompTox

DTXSID3022164

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	QIRNGVVZBINFMX-UHFFFAOYSA-N
Smiles	Oc1ccccc1CC=C
InChI	InChI=1S/C9H10O/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7,10H,1,5H2

InChI Key

QIRNGVVZBINFMX-UHFFFAOYSA-N

Smiles

Oc1ccccc1CC=C

InChI

InChI=1S/C9H10O/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7,10H,1,5H2

Property Name	Value
Molecular Formula	C9H10O
Molecular Weight	134.18
AlogP	2.6
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	20.23
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C9H10O

Molecular Weight

134.18

AlogP

2.6

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

20.23

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

10.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Botryotinia fuckeliana	-	-	-	-	46-100

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Botryotinia fuckeliana

46-100

Resources	Reference
CAS NUMBER	1745-81-9
ChEMBL	CHEMBL1229950
FDA SRS	O04F145ZJZ
PDB	2LP
PubChem	15624
SureChEMBL	SCHEMBL160157
ZINC	ZINC01576883

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

PDB

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, 23^rd March 2026

2-ALLYLPHENOL

Structure

Physicochemical Descriptors

Pharmacology

Cross References