EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10173390

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10173390


InChI Key	YEHDMSUNJUONMW-UHFFFAOYSA-N
Smiles	COC1=CC=CC=C1C2=CC(=O)C3=CC=CC=C3O2
InChI	InChI=1S/C16H12O3/c1-18-14-8-4-3-7-12(14)16-10-13(17)11-6-2-5-9-15(11)19-16/h2-10H,1H3

InChI Key

YEHDMSUNJUONMW-UHFFFAOYSA-N

Smiles

COC1=CC=CC=C1C2=CC(=O)C3=CC=CC=C3O2

InChI

InChI=1S/C16H12O3/c1-18-14-8-4-3-7-12(14)16-10-13(17)11-6-2-5-9-15(11)19-16/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	19725-47-4
NORMAN SUSDAT
PubChem	146492
ChemSpider	129211.0

Resources

Reference

CAS NUMBER

19725-47-4

NORMAN SUSDAT

PubChem

146492

ChemSpider

129211.0

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...

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Last update: Monday, 3 November 2025

2'-METHOXYFLAVONE

Structure

Physicochemical Descriptors

Cross References