EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	O04F145ZJZ
EPA CompTox	DTXSID3022164

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

O04F145ZJZ

EPA CompTox

DTXSID3022164


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	C9H10O1
Molecular Weight	134.07
AlogP	2.12
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	20.23
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C9H10O1

Molecular Weight

134.07

AlogP

2.12

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

20.23

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	1745-81-9
NORMAN SUSDAT
FDA SRS	O04F145ZJZ
PubChem	15624
ChemSpider	14864.0

Resources

Reference

CAS NUMBER

1745-81-9

NORMAN SUSDAT

FDA SRS

O04F145ZJZ

PubChem

15624

ChemSpider

14864.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

2-ALLYLPHENOL

Structure

Physicochemical Descriptors

Cross References