EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V6V2G5MZ9D
EPA CompTox	DTXSID20293356

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V6V2G5MZ9D

EPA CompTox

DTXSID20293356


InChI Key	MDAIAXRTLTVEOU-UHFFFAOYSA-N
Smiles	COc1cccc2c1CCC(=O)C2
InChI	InChI=1S/C11H12O2/c1-13-11-4-2-3-8-7-9(12)5-6-10(8)11/h2-4H,5-7H2,1H3

InChI Key

MDAIAXRTLTVEOU-UHFFFAOYSA-N

Smiles

COc1cccc2c1CCC(=O)C2

InChI

InChI=1S/C11H12O2/c1-13-11-4-2-3-8-7-9(12)5-6-10(8)11/h2-4H,5-7H2,1H3

Property Name	Value
Molecular Formula	C11H12O2
Molecular Weight	176.08
AlogP	1.75
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	26.3
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H12O2

Molecular Weight

176.08

AlogP

1.75

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

26.3

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	32940-15-1
NORMAN SUSDAT
FDA SRS	V6V2G5MZ9D
PubChem	259194
ChemSpider	227499.0

Resources

Reference

CAS NUMBER

32940-15-1

NORMAN SUSDAT

FDA SRS

V6V2G5MZ9D

PubChem

259194

ChemSpider

227499.0

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

5-METHOXY-2-TETRALONE

Structure

Physicochemical Descriptors

Cross References