EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XM6ZQ9ZM6E
EPA CompTox	DTXSID50237985

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XM6ZQ9ZM6E

EPA CompTox

DTXSID50237985


InChI Key	RFVHVYKVRGKLNK-UHFFFAOYSA-N
Smiles	COc1ccc(cc1)C(=O)c1ccc(OC)cc1
InChI	InChI=1S/C15H14O3/c1-17-13-7-3-11(4-8-13)15(16)12-5-9-14(18-2)10-6-12/h3-10H,1-2H3

InChI Key

RFVHVYKVRGKLNK-UHFFFAOYSA-N

Smiles

COc1ccc(cc1)C(=O)c1ccc(OC)cc1

InChI

InChI=1S/C15H14O3/c1-17-13-7-3-11(4-8-13)15(16)12-5-9-14(18-2)10-6-12/h3-10H,1-2H3

Property Name	Value
Molecular Formula	C15H14O3
Molecular Weight	242.09
AlogP	2.93
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	35.53
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H14O3

Molecular Weight

242.09

AlogP

2.93

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

35.53

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	90-96-0
NORMAN SUSDAT
FDA SRS	XM6ZQ9ZM6E
PubChem	7032
ChemSpider	6765.0

Resources

Reference

CAS NUMBER

90-96-0

NORMAN SUSDAT

FDA SRS

XM6ZQ9ZM6E

PubChem

7032

ChemSpider

6765.0

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

4,4'-DIMETHOXYBENZOPHENONE

Structure

Physicochemical Descriptors

Cross References