EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00194155

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00194155


InChI Key	KDDOADRHLRPEJZ-UHFFFAOYSA-N
Smiles	COc1c2occc2c(OC)c(C(=O)C)c1OCCN(C)C
InChI	InChI=1S/C16H21NO5/c1-10(18)12-13(19-4)11-6-8-21-14(11)16(20-5)15(12)22-9-7-17(2)3/h6,8H,7,9H2,1-5H3

InChI Key

KDDOADRHLRPEJZ-UHFFFAOYSA-N

Smiles

COc1c2occc2c(OC)c(C(=O)C)c1OCCN(C)C

InChI

InChI=1S/C16H21NO5/c1-10(18)12-13(19-4)11-6-8-21-14(11)16(20-5)15(12)22-9-7-17(2)3/h6,8H,7,9H2,1-5H3

Property Name	Value
Molecular Formula	C16H21N1O5
Molecular Weight	307.14
AlogP	2.59
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	7.0
Polar Surface Area	61.14
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H21N1O5

Molecular Weight

307.14

AlogP

2.59

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

7.0

Polar Surface Area

61.14

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	41225-90-5
NORMAN SUSDAT
PubChem	6451695
ChemSpider	4954152.0

Resources

Reference

CAS NUMBER

41225-90-5

NORMAN SUSDAT

PubChem

6451695

ChemSpider

4954152.0

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

1-(6-(2-(DIMETHYLAMINO)ETHOXY)-4,7-DIMETHOXY-5-BENZOFURYL)ETHAN-1-ONE

Structure

Physicochemical Descriptors

Cross References