EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4YN2FZ8JC8
EPA CompTox	DTXSID70180227

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4YN2FZ8JC8

EPA CompTox

DTXSID70180227


InChI Key	CSUUDNFYSFENAE-UHFFFAOYSA-N
Smiles	COc1c(cccc1)C(=O)c1ccccc1
InChI	InChI=1S/C14H12O2/c1-16-13-10-6-5-9-12(13)14(15)11-7-3-2-4-8-11/h2-10H,1H3

InChI Key

CSUUDNFYSFENAE-UHFFFAOYSA-N

Smiles

COc1c(cccc1)C(=O)c1ccccc1

InChI

InChI=1S/C14H12O2/c1-16-13-10-6-5-9-12(13)14(15)11-7-3-2-4-8-11/h2-10H,1H3

Property Name	Value
Molecular Formula	C14H12O2
Molecular Weight	212.08
AlogP	2.93
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	26.3
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H12O2

Molecular Weight

212.08

AlogP

2.93

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

26.3

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	2553-04-0
NORMAN SUSDAT
FDA SRS	4YN2FZ8JC8
PubChem	75702
ChemSpider	68220.0

Resources

Reference

CAS NUMBER

2553-04-0

NORMAN SUSDAT

FDA SRS

4YN2FZ8JC8

PubChem

75702

ChemSpider

68220.0

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-METHOXYBENZOPHENONE

Structure

Physicochemical Descriptors

Cross References