EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YM1JWR09WW
EPA CompTox	DTXSID40191562

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YM1JWR09WW

EPA CompTox

DTXSID40191562


InChI Key	GJTMNUHTYIJXTJ-UHFFFAOYSA-N
Smiles	COc1c(CN2CCOCC2)c2c(cc1)c(=O)c(C)c(C)o2
InChI	InChI=1S/C17H21NO4/c1-11-12(2)22-17-13(16(11)19)4-5-15(20-3)14(17)10-18-6-8-21-9-7-18/h4-5H,6-10H2,1-3H3

InChI Key

GJTMNUHTYIJXTJ-UHFFFAOYSA-N

Smiles

COc1c(CN2CCOCC2)c2c(cc1)c(=O)c(C)c(C)o2

InChI

InChI=1S/C17H21NO4/c1-11-12(2)22-17-13(16(11)19)4-5-15(20-3)14(17)10-18-6-8-21-9-7-18/h4-5H,6-10H2,1-3H3

Property Name	Value
Molecular Formula	C17H21N1O4
Molecular Weight	303.15
AlogP	2.25
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	3.0
Polar Surface Area	51.91
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C17H21N1O4

Molecular Weight

303.15

AlogP

2.25

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

3.0

Polar Surface Area

51.91

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	3818-64-2
NORMAN SUSDAT
FDA SRS	YM1JWR09WW
PubChem	19669
ChemSpider	18527.0

Resources

Reference

CAS NUMBER

3818-64-2

NORMAN SUSDAT

FDA SRS

YM1JWR09WW

PubChem

19669

ChemSpider

18527.0

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

2,3-DIMETHYL-7-METHOXY-8-(MORPHOLINOMETHYL)CHROMONE

Structure

Physicochemical Descriptors

Cross References