EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QAX7R06N2Q
EPA CompTox	DTXSID50181459

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QAX7R06N2Q

EPA CompTox

DTXSID50181459


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

InChI Key

XZQLSABETMKIGG-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C16H12O3/c1-18-12-7-8-15-13(9-12)14(17)10-16(19-15)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	26964-24-9
NORMAN SUSDAT
FDA SRS	QAX7R06N2Q
PubChem	147157
ChemSpider	129764.0

Resources

Reference

CAS NUMBER

26964-24-9

NORMAN SUSDAT

FDA SRS

QAX7R06N2Q

PubChem

147157

ChemSpider

129764.0

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

6-METHOXYFLAVONE

Structure

Physicochemical Descriptors

Cross References