EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U0924292N9
EPA CompTox	DTXSID50146028

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U0924292N9

EPA CompTox

DTXSID50146028


InChI Key	BKRMCDAOAQWNTG-UHFFFAOYSA-N
Smiles	CC(O)C(=O)O.COc1cc2c([nH]c3c2c(C)c2cnccc2c3C)cc1
InChI	InChI=1S/C18H16N2O/c1-10-15-9-19-7-6-13(15)11(2)18-17(10)14-8-12(21-3)4-5-16(14)20-18/h4-9,20H,1-3H3

InChI Key

BKRMCDAOAQWNTG-UHFFFAOYSA-N

Smiles

CC(O)C(=O)O.COc1cc2c([nH]c3c2c(C)c2cnccc2c3C)cc1

InChI

InChI=1S/C18H16N2O/c1-10-15-9-19-7-6-13(15)11(2)18-17(10)14-8-12(21-3)4-5-16(14)20-18/h4-9,20H,1-3H3

Property Name	Value
Molecular Formula	C18H16N2O1
Molecular Weight	276.13
AlogP	4.49
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	37.91
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C18H16N2O1

Molecular Weight

276.13

AlogP

4.49

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

37.91

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	10371-86-5
NORMAN SUSDAT
FDA SRS	U0924292N9
PubChem	72512
ChemSpider	65423.0

Resources

Reference

CAS NUMBER

10371-86-5

NORMAN SUSDAT

FDA SRS

U0924292N9

PubChem

72512

ChemSpider

65423.0

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

9-METHOXYELLIPTICINE

Structure

Physicochemical Descriptors

Cross References