EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	52X4EDB8HZ
EPA CompTox	DTXSID6065559

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

52X4EDB8HZ

EPA CompTox

DTXSID6065559


InChI Key	FDBXUXVQIOQYIX-UHFFFAOYSA-N
Smiles	Cc1cccc(OCCO)c1
InChI	InChI=1S/C9H12O2/c1-8-3-2-4-9(7-8)11-6-5-10/h2-4,7,10H,5-6H2,1H3

InChI Key

FDBXUXVQIOQYIX-UHFFFAOYSA-N

Smiles

Cc1cccc(OCCO)c1

InChI

InChI=1S/C9H12O2/c1-8-3-2-4-9(7-8)11-6-5-10/h2-4,7,10H,5-6H2,1H3

Property Name	Value
Molecular Formula	C9H12O2
Molecular Weight	152.08
AlogP	1.37
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	29.46
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H12O2

Molecular Weight

152.08

AlogP

1.37

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

29.46

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	13605-19-1
NORMAN SUSDAT
FDA SRS	52X4EDB8HZ
PubChem	83611
ChemSpider	75437.0

Resources

Reference

CAS NUMBER

13605-19-1

NORMAN SUSDAT

FDA SRS

52X4EDB8HZ

PubChem

83611

ChemSpider

75437.0

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, 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

ETHANOL, 2-(3-METHYLPHENOXY)-

Structure

Physicochemical Descriptors

Cross References