EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XK561AP5UR
EPA CompTox	DTXSID80332790

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XK561AP5UR

EPA CompTox

DTXSID80332790


InChI Key	QKNDCRMJDZLFEG-UHFFFAOYSA-N
Smiles	COC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC=CC=C3
InChI	InChI=1S/C16H12O3/c1-18-12-7-8-13-14(17)10-15(19-16(13)9-12)11-5-3-2-4-6-11/h2-10H,1H3

InChI Key

QKNDCRMJDZLFEG-UHFFFAOYSA-N

Smiles

COC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC=CC=C3

InChI

InChI=1S/C16H12O3/c1-18-12-7-8-13-14(17)10-15(19-16(13)9-12)11-5-3-2-4-6-11/h2-10H,1H3

Property Name	Value
Molecular Formula	C16H12O3
Molecular Weight	252.08
AlogP	3.47
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	39.44
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C16H12O3

Molecular Weight

252.08

AlogP

3.47

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

39.44

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	22395-22-8
NORMAN SUSDAT
FDA SRS	XK561AP5UR
PubChem	466268
ChemSpider	409827.0

Resources

Reference

CAS NUMBER

22395-22-8

NORMAN SUSDAT

FDA SRS

XK561AP5UR

PubChem

466268

ChemSpider

409827.0

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

7-METHOXYFLAVONE

Structure

Physicochemical Descriptors

Cross References